2-[(6-Chloropyridin-3-yl)methyl]amino-4,6-dimethoxypyrimidine

ID: ALA2269016

PubChem CID: 76312343

Max Phase: Preclinical

Molecular Formula: C12H13ClN4O2

Molecular Weight: 280.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)nc(NCc2ccc(Cl)nc2)n1

Standard InChI:  InChI=1S/C12H13ClN4O2/c1-18-10-5-11(19-2)17-12(16-10)15-7-8-3-4-9(13)14-6-8/h3-6H,7H2,1-2H3,(H,15,16,17)

Standard InChI Key:  FKDKQSRWFOJRJE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.6858  -14.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890  -14.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793  -13.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664  -13.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632  -13.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729  -14.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504  -13.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934  -15.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902  -16.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824  -13.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728  -12.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662  -11.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759  -11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888  -12.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920  -11.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823  -11.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694  -10.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854  -10.7184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2421  -12.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  5  7  1  0
  8  9  1  0
  1  8  1  0
 10 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 16 18  1  0
 11 13  1  0
  3 10  1  0
  7 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269016

   N-[(6-chloropyridin-3-yl)methyl]-4,6-dimethoxypyrimidin-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 280.71

Molecular Weight (Monoisotopic): 280.0727

AlogP: 2.15

#Rotatable Bonds: 5

Polar Surface Area: 69.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.96

CX Basic pKa: 5.45

CX LogP: 2.41

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -1.52

References

1. Sun L, Wu J, Zhang L, Luo M, Sun D..  (2011)  Synthesis and Antifungal Activities of Some Novel Pyrimidine Derivatives,  16  (7): [10.3390/molecules16075618]

Source

Source(1):

• Scientific Literature