NP-MRD: Showing NP-Card for n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine (NP0238460)

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Record Information

Version

2.0

Created at

2022-09-06 21:51:40 UTC

Updated at

2022-09-06 21:51:40 UTC

NP-MRD ID

NP0238460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine

Description

N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyrimidin-2-amine belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine is found in Annona squamosa. Based on a literature review very few articles have been published on N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyrimidin-2-amine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.1551   -2.4356    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -1.1376    0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   -0.1613    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.8199    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.6191    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.1484    0.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    0.8234    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -0.5160    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -1.0143    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -2.2472    2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005   -3.0090    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -4.5926    0.9407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -2.5267   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -1.2941   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    2.0527   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    1.7960   -1.9192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    2.7140   -2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    3.9317   -2.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    4.1916   -1.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    3.2557   -0.7391 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -2.8996   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -3.0936    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -2.4301   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -0.6600    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999    0.5864   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    0.3404    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0120   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -1.4421    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    1.2106   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    0.8728    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    1.5351    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    1.0274    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -0.4491    2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -2.6407    2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -3.1728   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -0.8999   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    2.5235   -3.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    4.6761   -3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    5.1496   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14  8  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
M  END


  Mrv1652309062223512D          

 20 21  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19ClN4/c1-19(2)10-11-20(15-17-8-3-9-18-15)12-13-4-6-14(16)7-5-13/h3-9H,10-12H2,1-2H3

> <INCHI_KEY>
PALIVARNCODQMJ-UHFFFAOYSA-N

> <FORMULA>
C15H19ClN4

> <MOLECULAR_WEIGHT>
290.8

> <EXACT_MASS>
290.1298243

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.726249476347938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyrimidin-2-amine

> <JCHEM_LOGP>
3.183727652666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.61856862525395

> <JCHEM_POLAR_SURFACE_AREA>
32.260000000000005

> <JCHEM_REFRACTIVITY>
84.53340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.336  -3.850   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      16.004  -6.160   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.669  -6.160   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.002  -6.160   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8                                                       
CONECT   15    6   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₉ClN₄

Average Mass

290.8000 Da

Monoisotopic Mass

290.12982 Da

IUPAC Name

N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyrimidin-2-amine

Traditional Name

N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyrimidin-2-amine

CAS Registry Number

Not Available

SMILES

CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=NC=CC=N1

InChI Identifier

InChI=1S/C15H19ClN4/c1-19(2)10-11-20(15-17-8-3-9-18-15)12-13-4-6-14(16)7-5-13/h3-9H,10-12H2,1-2H3

InChI Key

PALIVARNCODQMJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Annona squamosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Benzylamine
Aminopyrimidine
Halobenzene
Chlorobenzene
Aryl chloride
Aryl halide
Benzenoid
Pyrimidine
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	3.18	ChemAxon
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.53 m³·mol⁻¹	ChemAxon
Polarizability	31.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17335208

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16207071

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine (NP0238460)

MOL for NP0238460 (n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine)

3D MOL for NP0238460 (n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine)

3D SDF for NP0238460 (n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine)

3D-SDF for NP0238460 (n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine)

PDB for NP0238460 (n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine)

3D PDB for NP0238460 (n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine)

SMILES for NP0238460 (n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine)

INCHI for NP0238460 (n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine)

Structure for NP0238460 (n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine)

3D Structure for NP0238460 (n-[(4-chlorophenyl)methyl]-n-[2-(dimethylamino)ethyl]pyrimidin-2-amine)