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

ID: ALA5187369

Chembl Id: CHEMBL5187369

PubChem CID: 168279307

Max Phase: Preclinical

Molecular Formula: C13H11Cl2N3O3

Molecular Weight: 328.15

Names and Identifiers

Canonical SMILES:  Cc1nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(O)c(=O)[nH]1

Standard InChI:  InChI=1S/C13H11Cl2N3O3/c1-6-17-10(11(19)13(21)18-6)12(20)16-5-7-2-3-8(14)9(15)4-7/h2-4,19H,5H2,1H3,(H,16,20)(H,17,18,21)

Standard InChI Key:  HARJZNXLTYNFLO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187369

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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: 328.15

Molecular Weight (Monoisotopic): 327.0177

AlogP: 2.02

#Rotatable Bonds: 3

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: 6.95

CX Basic pKa: ┄

CX LogP: 1.22

CX LogD: 0.62

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.39

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