6-benzoyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase ID: 44347
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: N1(C(=O)c2ccccc2)Cc2c(nc(nc2)N)CC1
• Canonical SMILES: Nc1ncc2c(n1)CCN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C14H14N4O/c15-14-16-8-11-9-18(7-6-12(11)17-14)13(19)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H2,15,16,17)
• InChIKey: OJETVNVGKAYIST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzoyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-benzoyl-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: [2-Amino-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl](phenyl)methanone

Database IDs

• MDL Number: MFCD09027163
• PubChem SID: 162049110
• PubChem CID: 18526255

CALCULATED PROPERTIES

• Acid pKa: 16.484053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99044347
• LogD (pH = 7.4): 0.9917562
• Log P: 0.991773
• Molar Refractivity: 73.5849 cm^3
• Polarizability: 26.898895 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207 °C; 205-207°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%