4-[(6-Chloropyridin-3-yl)methoxy]-2-isopropyl-6-methylpyrimidine

ID: ALA2269014

PubChem CID: 76312342

Max Phase: Preclinical

Molecular Formula: C14H16ClN3O

Molecular Weight: 277.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(OCc2ccc(Cl)nc2)nc(C(C)C)n1

Standard InChI:  InChI=1S/C14H16ClN3O/c1-9(2)14-17-10(3)6-13(18-14)19-8-11-4-5-12(15)16-7-11/h4-7,9H,8H2,1-3H3

Standard InChI Key:  DVOFWBZCCFNIGT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.0293   -4.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -5.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742   -5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -4.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -4.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -4.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -3.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -4.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -5.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -4.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942   -6.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191   -6.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640   -6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391   -6.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341   -7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541   -8.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7791   -8.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -7.6390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990   -9.0665    0.0000 Cl  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
  8 10  1  0
  1  8  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 17 19  1  0
 12 14  1  0
  3 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269014

   4-[(6-Chloropyridin-3-yl)methoxy]-6-methyl-2-propan-2-ylpyrimidine

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: 277.75

Molecular Weight (Monoisotopic): 277.0982

AlogP: 3.54

#Rotatable Bonds: 4

Polar Surface Area: 47.90

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.39

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: -1.55

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