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Showing NP-Card for 2,4-Dimethylquinazoline (NP0068326)

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Record Information
Version2.0
Created at2022-04-28 13:28:06 UTC
Updated at2022-04-28 13:28:06 UTC
NP-MRD IDNP0068326
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-Dimethylquinazoline
Description2,4-Dimethylquinazoline 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-Dimethylquinazoline is found in Pseudomonas sp. 2,4-Dimethylquinazoline is a strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0068326 (2,4-Dimethylquinazoline)


  Mrv1652304272018452D          

 12 13  0  0  0  0            999 V2000
   -0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for NP0068326 (2,4-Dimethylquinazoline)

     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5766   -0.3258   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.1517   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133    1.0611   -0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    1.2502   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    2.6327   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.1507    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    0.3051    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -0.7930    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -2.0599    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -2.1754    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -1.1012    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -1.2134   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -1.0786   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -0.6613    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    0.6650   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    3.3067   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    2.7023   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    2.9698    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    1.2915    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -0.7132    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -2.9016    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -3.1600    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  4  1  0
  4  5  1  0
  4  3  2  0
  3  2  1  0
  6 11  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
 10 22  1  0
  9 21  1  0
  8 20  1  0
  7 19  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
M  END
Download

3D SDF for NP0068326 (2,4-Dimethylquinazoline)


  Mrv1652304272018452D          

 12 13  0  0  0  0            999 V2000
   -0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068326

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=NC2=CC=CC=C2C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2/c1-7-9-5-3-4-6-10(9)12-8(2)11-7/h3-6H,1-2H3

> <INCHI_KEY>
VDYFFXPVIBDLOT-UHFFFAOYSA-N

> <FORMULA>
C10H10N2

> <MOLECULAR_WEIGHT>
158.204

> <EXACT_MASS>
158.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.67844618373944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethylquinazoline

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.1434336363333335

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.91793143631607

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
48.0164

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethylquinazoline

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0068326 (2,4-Dimethylquinazoline)

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PDB for NP0068326 (2,4-Dimethylquinazoline)
HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.080   2.667   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -3.080   0.000   0.000  0.00  0.00           N+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    1    9   11                                                  
CONECT    8    2   11   12                                                  
CONECT    9    5    7   10                                                  
CONECT   10    6    9   12                                                  
CONECT   11    7    8                                                       
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0068326 (2,4-Dimethylquinazoline)
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SMILES for NP0068326 (2,4-Dimethylquinazoline)
CC1=NC2=CC=CC=C2C(C)=N1
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INCHI for NP0068326 (2,4-Dimethylquinazoline)
InChI=1S/C10H10N2/c1-7-9-5-3-4-6-10(9)12-8(2)11-7/h3-6H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H10N2
Average Mass158.2040 Da
Monoisotopic Mass158.08440 Da
IUPAC Name2,4-dimethylquinazoline
Traditional Name2,4-dimethylquinazoline
CAS Registry NumberNot Available
SMILES
CC1=NC2=CC=CC=C2C(C)=N1
InChI Identifier
InChI=1S/C10H10N2/c1-7-9-5-3-4-6-10(9)12-8(2)11-7/h3-6H,1-2H3
InChI KeyVDYFFXPVIBDLOT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pseudomonas sp.Bacteria
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.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazanaphthalenes  
Sub ClassBenzodiazines  
Direct ParentQuinazolines  
Alternative Parents
Substituents
  • Quinazoline
    • 

  • Benzenoid
    • 

  • Pyrimidine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.1ALOGPS
logP2.14ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)3.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.02 m³·mol⁻¹ChemAxon
Polarizability17.68 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound241519  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available