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

ID: ALA5182790

Chembl Id: CHEMBL5182790

PubChem CID: 135928512

Max Phase: Preclinical

Molecular Formula: C13H10Cl2N2O4

Molecular Weight: 329.14

Names and Identifiers

Canonical SMILES:  COC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1O

Standard InChI:  InChI=1S/C13H10Cl2N2O4/c1-21-13(20)10-11(18)12(19)17-9(16-10)5-6-2-3-7(14)8(15)4-6/h2-4,18H,5H2,1H3,(H,16,17,19)

Standard InChI Key:  BAQOVWBGJHUBFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182790

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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: 329.14

Molecular Weight (Monoisotopic): 328.0018

AlogP: 2.16

#Rotatable Bonds: 3

Polar Surface Area: 92.28

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.93

CX Basic pKa:

CX LogP: 2.29

CX LogD: -0.14

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -0.76

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