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

• ChemBase ID: 115142
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: n1(c(=O)[nH]c2c(c1=O)nccc2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]c2c(c1=O)nccc2
• InChI: InChI=1S/C15H13N3O3/c1-21-11-6-4-10(5-7-11)9-18-14(19)13-12(17-15(18)20)3-2-8-16-13/h2-8H,9H2,1H3,(H,17,20)
• InChIKey: PEAOFLDIVZRQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743075
• PubChem SID: 162099869
• PubChem CID: 11958052

CALCULATED PROPERTIES

• Acid pKa: 10.742568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3555987
• LogD (pH = 7.4): 2.3554158
• Log P: 2.3556035
• Molar Refractivity: 77.2197 cm^3
• Polarizability: 28.56058 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.53

Product Information

• Purity: 95+%