3-[(4-chlorophenyl)methyl]-1H,2H,3H,4H-pyrido[3,2-d]pyrimidine-2,4-dione

• ChemBase ID: 115141
• Molecular Formular: C14H10ClN3O2
• Molecular Mass: 287.7011
• Monoisotopic Mass: 287.04615426
• SMILES: n1(c(=O)[nH]c2c(c1=O)nccc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1c(=O)[nH]c2c(c1=O)nccc2
• InChI: InChI=1S/C14H10ClN3O2/c15-10-5-3-9(4-6-10)8-18-13(19)12-11(17-14(18)20)2-1-7-16-12/h1-7H,8H2,(H,17,20)
• InChIKey: TWCWNEXJUHEAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methyl]-1H,2H,3H,4H-pyrido[3,2-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 3-[(4-chlorophenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione
• Synonyms: 3-(4-chlorobenzyl)pyrido[3,2-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD09743073
• PubChem SID: 162101348
• PubChem CID: 11426229

CALCULATED PROPERTIES

• Acid pKa: 10.742568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1173146
• LogD (pH = 7.4): 3.117132
• Log P: 3.1173193
• Molar Refractivity: 75.5613 cm^3
• Polarizability: 27.929617 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.16906

Product Information

• Purity: 95+%