4-amino-1-phenyl-5-(trifluoromethyl)pyrimidin-2(1H)-one

ID: ALA4442829

PubChem CID: 155144682

Max Phase: Preclinical

Molecular Formula: C11H8F3N3O

Molecular Weight: 255.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(=O)n(-c2ccccc2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C11H8F3N3O/c12-11(13,14)8-6-17(10(18)16-9(8)15)7-4-2-1-3-5-7/h1-6H,(H2,15,16,18)

Standard InChI Key:  NSPDUUKHXXLHDX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.2040   -3.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2040   -4.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9161   -5.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6280   -4.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6280   -3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9161   -3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9156   -5.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1995   -6.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1991   -7.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9142   -7.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6309   -7.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6278   -6.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9161   -2.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4902   -5.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3445   -3.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0549   -2.9889    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1495   -3.7909    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3554   -2.5939    0.0000 F   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
 15 16  1  0
 15 17  1  0
 15 18  1  0
  5 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4442829

   ---

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: 255.20

Molecular Weight (Monoisotopic): 255.0619

AlogP: 1.83

#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: 1.40

CX LogD: 1.40

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -1.07

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