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

• ChemBase ID: 115140
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1(c(=O)[nH]c2c(c1=O)nccc2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1c(=O)[nH]c2c(c1=O)nccc2
• InChI: InChI=1S/C15H13N3O2/c1-10-4-6-11(7-5-10)9-18-14(19)13-12(17-15(18)20)3-2-8-16-13/h2-8H,9H2,1H3,(H,17,20)
• InChIKey: VKSXRFZESOTOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986388
• PubChem SID: 162099978
• PubChem CID: 20994638

CALCULATED PROPERTIES

• Acid pKa: 10.742568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0266912
• LogD (pH = 7.4): 3.0265086
• Log P: 3.026696
• Molar Refractivity: 75.7977 cm^3
• Polarizability: 27.784672 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.87506

Product Information

• Purity: 95+%