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

• ChemBase ID: 115143
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1(c(=O)[nH]c2c(c1=O)nccc2)CCc1ccccc1
• Canonical SMILES: O=c1[nH]c2cccnc2c(=O)n1CCc1ccccc1
• InChI: InChI=1S/C15H13N3O2/c19-14-13-12(7-4-9-16-13)17-15(20)18(14)10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,17,20)
• InChIKey: LSYPPHGRTYKWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986389
• PubChem SID: 162101225
• PubChem CID: 11357628

CALCULATED PROPERTIES

• Acid pKa: 10.759198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8019311
• LogD (pH = 7.4): 2.8017554
• Log P: 2.801936
• Molar Refractivity: 75.5115 cm^3
• Polarizability: 27.862741 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.66506

Product Information

• Purity: 95+%