2-benzyl-5-hydroxy-N-(4-methylbenzyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide

ID: ALA5172238

Chembl Id: CHEMBL5172238

PubChem CID: 168270073

Max Phase: Preclinical

Molecular Formula: C20H19N3O3

Molecular Weight: 349.39

Names and Identifiers

Canonical SMILES:  Cc1ccc(CNC(=O)c2nc(Cc3ccccc3)[nH]c(=O)c2O)cc1

Standard InChI:  InChI=1S/C20H19N3O3/c1-13-7-9-15(10-8-13)12-21-19(25)17-18(24)20(26)23-16(22-17)11-14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3,(H,21,25)(H,22,23,26)

Standard InChI Key:  MFQBRXCDXOBXFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172238

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 349.39

Molecular Weight (Monoisotopic): 349.1426

AlogP: 2.30

#Rotatable Bonds: 5

Polar Surface Area: 95.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.47

CX Basic pKa: ┄

CX LogP: 2.36

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.97

References

1. He T, Edwards TC, Xie J, Aihara H, Geraghty RJ, Wang Z..  (2022)  4,5-Dihydroxypyrimidine Methyl Carboxylates, Carboxylic Acids, and Carboxamides as Inhibitors of Human Cytomegalovirus pUL89 Endonuclease.,  65  (7.0): [PMID:35377638] [10.1021/acs.jmedchem.2c00203]

Source

Source(1):

• Scientific Literature