4-amino-5-chloro-1-phenylpyrimidin-2(1H)-one

ID: ALA4577690

PubChem CID: 155155929

Max Phase: Preclinical

Molecular Formula: C10H8ClN3O

Molecular Weight: 221.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(=O)n(-c2ccccc2)cc1Cl

Standard InChI:  InChI=1S/C10H8ClN3O/c11-8-6-14(10(15)13-9(8)12)7-4-2-1-3-5-7/h1-6H,(H2,12,13,15)

Standard InChI Key:  BZWRTUPUJKGOKB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.4834  -10.6836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834  -11.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955  -11.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076  -11.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076  -10.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955  -10.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950  -12.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789  -13.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786  -13.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936  -14.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105  -13.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073  -13.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955   -9.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696  -11.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232  -10.2732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3  7  1  0
  6 13  1  0
  2 14  2  0
  5 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4577690

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 221.65

Molecular Weight (Monoisotopic): 221.0356

AlogP: 1.47

#Rotatable Bonds: 1

Polar Surface Area: 60.91

Molecular Species: ┄

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.30

CX LogD: 1.30

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.79

Np Likeness Score: -0.96

References

1. Chua GNL, Wassarman KL, Sun H, Alp JA, Jarczyk EI, Kuzio NJ, Bennett MJ, Malachowsky BG, Kruse M, Kennedy AJ..  (2019)  Cytosine-Based TET Enzyme Inhibitors.,  10  (2): [PMID:30783500] [10.1021/acsmedchemlett.8b00474]

Source

Source(1):

• Scientific Literature