NP-MRD: Showing NP-Card for 2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one (NP0001699)

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Record Information

Version

1.0

Created at

2020-09-28 21:41:44 UTC

Updated at

2021-07-15 16:45:05 UTC

NP-MRD ID

NP0001699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one

Provided By

NPAtlas

Description

2-[4-(Methylamino)phenyl]-1,4-dihydroquinazolin-4-one belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. 2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one is found in Streptomyces. It was first documented in 2011 (PMID: 21639131). Based on a literature review very few articles have been published on 2-[4-(methylamino)phenyl]-1,4-dihydroquinazolin-4-one (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 32 34  0  0  0  0            999 V2000
    5.6746    0.5224   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -0.1151    0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -0.1458    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.4118   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.3779   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -0.2174    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.2435    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    0.3152   -0.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    0.3246   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    0.8993   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454    0.8915   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743    0.2951   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.2883    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -0.2632    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815   -0.8412    1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -1.3814    2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.8163    1.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.7789    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   -0.7371    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    1.5175   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -0.1304   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    0.7079   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -0.5424    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    0.8959   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    0.8130   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    1.3731   -2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    1.3503   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498    0.2962   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -0.7515    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -1.2738    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -1.2701    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -1.1955    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  3  1  0  0  0  0
 17  7  1  0  0  0  0
 14  9  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
    5.6746    0.5224   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -0.1151    0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -0.1458    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.4118   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.3779   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -0.2174    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.2435    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    0.3152   -0.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    0.3246   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    0.8993   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454    0.8915   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743    0.2951   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.2883    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -0.2632    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815   -0.8412    1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -1.3814    2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.8163    1.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.7789    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   -0.7371    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    1.5175   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -0.1304   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    0.7079   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -0.5424    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    0.8959   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    0.8130   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    1.3731   -2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    1.3503   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498    0.2962   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -0.7515    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -1.2738    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -1.2701    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -1.1955    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17  7  1  0
 14  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  5 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
M  END


  Mrv1652306242117443D          

 32 34  0  0  0  0            999 V2000
    5.6746    0.5224   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -0.1151    0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -0.1458    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.4118   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.3779   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -0.2174    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.2435    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    0.3152   -0.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    0.3246   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    0.8993   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454    0.8915   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743    0.2951   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.2883    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -0.2632    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815   -0.8412    1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -1.3814    2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.8163    1.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.7789    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   -0.7371    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    1.5175   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -0.1304   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    0.7079   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -0.5424    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    0.8959   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    0.8130   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    1.3731   -2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    1.3503   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498    0.2962   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -0.7515    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -1.2738    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -1.2701    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -1.1955    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  3  1  0  0  0  0
 17  7  1  0  0  0  0
 14  9  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 17 30  1  0  0  0  0
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 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C1=C([H])C([H])=C(C([H])=C1[H])C1=NC2=C([H])C([H])=C([H])C([H])=C2C(=O)N1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O/c1-16-11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9,16H,1H3,(H,17,18,19)

> <INCHI_KEY>
HPAJBWPBFGTJFP-UHFFFAOYSA-N

> <FORMULA>
C15H13N3O

> <MOLECULAR_WEIGHT>
251.289

> <EXACT_MASS>
251.105862051

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.763949978515058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(methylamino)phenyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.1003930669999997

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.99788571168383

> <JCHEM_PKA_STRONGEST_BASIC>
4.197291887772571

> <JCHEM_POLAR_SURFACE_AREA>
53.49

> <JCHEM_REFRACTIVITY>
78.25420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(methylamino)phenyl]-3H-quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
    5.6746    0.5224   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -0.1151    0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -0.1458    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.4118   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.3779   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -0.2174    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.2435    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    0.3152   -0.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    0.3246   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    0.8993   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454    0.8915   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743    0.2951   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.2883    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -0.2632    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815   -0.8412    1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -1.3814    2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.8163    1.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.7789    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   -0.7371    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    1.5175   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -0.1304   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    0.7079   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -0.5424    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    0.8959   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    0.8130   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    1.3731   -2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    1.3503   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498    0.2962   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -0.7515    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -1.2738    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -1.2701    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -1.1955    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17  7  1  0
 14  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  5 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.675   0.522  -0.498  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.976  -0.115   0.592  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.559  -0.146   0.564  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.846   0.412  -0.467  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.478   0.378  -0.487  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.743  -0.217   0.527  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.710  -0.244   0.488  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.371   0.315  -0.543  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.707   0.325  -0.637  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.381   0.899  -1.697  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.745   0.892  -1.763  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.474   0.295  -0.747  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.834  -0.288   0.326  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.451  -0.263   0.363  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.781  -0.841   1.428  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.447  -1.381   2.347  0.00  0.00           O+0
HETATM   17  N   UNK     0      -1.408  -0.816   1.464  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.442  -0.779   1.564  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.831  -0.737   1.571  0.00  0.00           C+0
HETATM   20  H   UNK     0       5.263   1.518  -0.759  0.00  0.00           H+0
HETATM   21  H   UNK     0       5.625  -0.130  -1.406  0.00  0.00           H+0
HETATM   22  H   UNK     0       6.754   0.708  -0.233  0.00  0.00           H+0
HETATM   23  H   UNK     0       5.499  -0.542   1.381  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.395   0.896  -1.295  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.893   0.813  -1.294  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.803   1.373  -2.504  0.00  0.00           H+0
HETATM   27  H   UNK     0      -5.229   1.350  -2.606  0.00  0.00           H+0
HETATM   28  H   UNK     0      -6.550   0.296  -0.812  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.412  -0.752   1.114  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.994  -1.274   2.300  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.960  -1.270   2.408  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.360  -1.196   2.415  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    1    3   23                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    7   30                                                  
CONECT   18    6   19   31                                                  
CONECT   19   18    3   32                                                  
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

RDKit          3D

32 34  0  0  0  0  0  0  0  0999 V2000
    5.6746    0.5224   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -0.1151    0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -0.1458    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.4118   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.3779   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -0.2174    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.2435    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    0.3152   -0.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    0.3246   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    0.8993   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454    0.8915   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743    0.2951   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.2883    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -0.2632    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815   -0.8412    1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -1.3814    2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.8163    1.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.7789    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   -0.7371    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    1.5175   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -0.1304   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    0.7079   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -0.5424    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    0.8959   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    0.8130   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    1.3731   -2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    1.3503   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498    0.2962   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -0.7515    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -1.2738    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -1.2701    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -1.1955    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17  7  1  0
 14  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  5 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₅H₁₃N₃O

Average Mass

251.2890 Da

Monoisotopic Mass

251.10586 Da

IUPAC Name

2-[4-(methylamino)phenyl]-3,4-dihydroquinazolin-4-one

Traditional Name

2-[4-(methylamino)phenyl]-3H-quinazolin-4-one

CAS Registry Number

Not Available

SMILES

CNC1=CC=C(C=C1)C1=NC2=CC=CC=C2C(=O)N1

InChI Identifier

InChI=1S/C15H13N3O/c1-16-11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9,16H,1H3,(H,17,18,19)

InChI Key

HPAJBWPBFGTJFP-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	21639131

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Aniline or substituted anilines
Phenylalkylamine
Pyrimidone
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Vinylogous amide
Heteroaromatic compound
Secondary amine
Azacycle
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinazolines (CHEBI:69813 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.95	ALOGPS
logP	2.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10	ChemAxon
pKa (Strongest Basic)	4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.49 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.25 m³·mol⁻¹	ChemAxon
Polarizability	27.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000233

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27090778

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Somanadhan B, Leong C, Whitton SR, Ng S, Buss AD, Butler MS: Identification of a naturally occurring quinazolin-4(3H)-one firefly luciferase inhibitor. J Nat Prod. 2011 Jun 24;74(6):1500-2. doi: 10.1021/np1006179. Epub 2011 Jun 3. [PubMed:21639131 ]
Kim S, Park KY, Chung J, Kim YB, Lee JW, Huh SK: Comparative Analysis of Feasibility of the Retrograde Suction Decompression Technique for Microsurgical Treatment of Large and Giant Internal Carotid Artery Aneurysms. J Korean Neurosurg Soc. 2021 Aug 12. pii: jkns.2021.0066. doi: 10.3340/jkns.2021.0066. [PubMed:34380192 ]
Bahloul M, Kharrat S, Chtara K, Hafdhi M, Turki O, Baccouche N, Ammar R, Kallel N, Hsairi M, Chakroun-Walha O, Hamida CB, Chelly H, Mahfoudh KB, Karoui A, Karray H, Rekik N, Bouaziz M: Clinical characteristics and outcomes of critically ill COVID-19 patients in Sfax, Tunisia. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00129. doi: 10.4266/acc.2021.00129. [PubMed:34380191 ]
Yi J, Kim KH: Identification and infection control of carbapenem-resistant Enterobacterales in intensive care units. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00409. doi: 10.4266/acc.2021.00409. [PubMed:34380190 ]
Lee Y, Kim SH, Hwang HY, Sohn SH, Choi JW, Kim KH: Perfusion parameters during cardiopulmonary bypass as a predictor of acute kidney injury after aortic valve replacement. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00094. doi: 10.4266/acc.2021.00094. [PubMed:34380189 ]

Showing NP-Card for 2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one (NP0001699)

MOL for NP0001699 (2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one)

3D MOL for NP0001699 (2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one)

3D SDF for NP0001699 (2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one)

3D-SDF for NP0001699 (2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one)

PDB for NP0001699 (2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one)

3D PDB for NP0001699 (2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one)

SMILES for NP0001699 (2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one)

INCHI for NP0001699 (2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one)

Structure for NP0001699 (2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one)

3D Structure for NP0001699 (2-[4'-(methylamino)phenyl]quinazolin-4(3H)-one)