1-Benzyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-carbonitrile

ID: ALA370674

Chembl Id: CHEMBL370674

Cas Number: 57712-62-6

PubChem CID: 2823137

Max Phase: Preclinical

Molecular Formula: C12H9N3O2

Molecular Weight: 227.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C12H9N3O2/c13-6-10-8-15(12(17)14-11(10)16)7-9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,16,17)

Standard InChI Key:  CWPWTXZTZCRWLW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA370674

   1-Benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-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: 227.22

Molecular Weight (Monoisotopic): 227.0695

AlogP: 0.46

#Rotatable Bonds: 2

Polar Surface Area: 78.65

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.68

CX Basic pKa: ┄

CX LogP: 0.90

CX LogD: -0.62

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -1.42

References

1. Douguet D, Munier-Lehmann H, Labesse G, Pochet S..  (2005)  LEA3D: a computer-aided ligand design for structure-based drug design.,  48  (7): [PMID:15801836] [10.1021/jm0492296]

2. PubChem BioAssay data set, 

3.  (2008)  Aryl, Pyrimidyl Compounds, Pharmaceutical Compositions Comprising them, Their Use as Antimicrobial Agents, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data