7-benzyl-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-dione

• ChemBase ID: 287630
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: O=c1[nH]c2CN(Cc3ccccc3)CCc2c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c2CN(CCc2c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C14H15N3O2/c18-13-11-6-7-17(8-10-4-2-1-3-5-10)9-12(11)15-14(19)16-13/h1-5H,6-9H2,(H2,15,16,18,19)
• InChIKey: DYNBNPAECUWPPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 7-benzyl-1H,3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-dione
• Synonyms: 7-Benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 62459-02-3
• PubChem SID: 180673161
• PubChem CID: 12307852

CALCULATED PROPERTIES

• Acid pKa: 9.9333725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9373033
• LogD (pH = 7.4): 0.48114446
• Log P: 0.655109
• Molar Refractivity: 72.297 cm^3
• Polarizability: 27.307014 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%