SID103905432

ID: ALA1980853

Cas Number: 94741-69-2

PubChem CID: 2801166

Product Number: A123179, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H3ClN4

Molecular Weight: 154.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cnc(Cl)nc1N

Standard InChI:  InChI=1S/C5H3ClN4/c6-5-9-2-3(1-7)4(8)10-5/h2H,(H2,8,9,10)

Standard InChI Key:  WDHFCSOENXEMRC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2  6  2  0
  2  8  1  0
  3  8  2  0
  3  9  1  0
  4  6  1  0
  5 10  3  0
  6  7  1  0
  7  9  2  0
  7 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1980853

   4-Amino-2-chloropyrimidine-5-carbonitrile

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: 154.56

Molecular Weight (Monoisotopic): 154.0046

AlogP: 0.58

#Rotatable Bonds: ┄

Polar Surface Area: 75.59

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.20

CX LogP: 0.58

CX LogD: 0.58

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.56

Np Likeness Score: -1.95

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays