2-benzyl-N-(3,4-dichlorobenzyl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide

ID: ALA5195132

Chembl Id: CHEMBL5195132

PubChem CID: 168285069

Max Phase: Preclinical

Molecular Formula: C19H15Cl2N3O3

Molecular Weight: 404.25

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(Cl)c(Cl)c1)c1nc(Cc2ccccc2)[nH]c(=O)c1O

Standard InChI:  InChI=1S/C19H15Cl2N3O3/c20-13-7-6-12(8-14(13)21)10-22-18(26)16-17(25)19(27)24-15(23-16)9-11-4-2-1-3-5-11/h1-8,25H,9-10H2,(H,22,26)(H,23,24,27)

Standard InChI Key:  LDUPDVVTKUDANZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5195132

   ---

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: 404.25

Molecular Weight (Monoisotopic): 403.0490

AlogP: 3.30

#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: 7.12

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.14

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