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

ID: ALA4545300

Cas Number: 28461-44-1

PubChem CID: 10773925

Max Phase: Preclinical

Molecular Formula: C10H9N3O

Molecular Weight: 187.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccn(-c2ccccc2)c(=O)n1

Standard InChI:  InChI=1S/C10H9N3O/c11-9-6-7-13(10(14)12-9)8-4-2-1-3-5-8/h1-7H,(H2,11,12,14)

Standard InChI Key:  KUFLGYCCOQGBEK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.6168   -3.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -4.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288   -5.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -4.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -3.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288   -3.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284   -5.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -6.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -7.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269   -7.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437   -7.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406   -6.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288   -2.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -5.1095    0.0000 O   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
M  END

Alternative Forms

1. Parent:

   

   ALA4545300

   4-Amino-1-phenyl-2(1H)-pyrimidinone

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: 187.20

Molecular Weight (Monoisotopic): 187.0746

AlogP: 0.81

#Rotatable Bonds: 1

Polar Surface Area: 60.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.64

CX LogD: 0.64

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.72

Np Likeness Score: -0.70

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