ethyl 8-benzyl-5-hydroxy-7-oxo-2-phenyl-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 53391
• Molecular Formular: C23H19N3O4
• Molecular Mass: 401.41466
• Monoisotopic Mass: 401.1375561
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2Cc1ccccc1)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H19N3O4/c1-2-30-23(29)18-19(27)17-13-24-20(16-11-7-4-8-12-16)25-21(17)26(22(18)28)14-15-9-5-3-6-10-15/h3-13,27H,2,14H2,1H3
• InChIKey: FPSQFBLSEBYEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-benzyl-5-hydroxy-7-oxo-2-phenyl-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 8-benzyl-5-hydroxy-7-oxo-2-phenylpyrido[2,3-d]pyrimidine-6-carboxylate
• Synonyms: Ethyl 8-benzyl-5-hydroxy-7-oxo-2-phenyl-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 76377-80-5
• MDL Number: MFCD17011963
• PubChem SID: 162058154
• PubChem CID: 54729616

CALCULATED PROPERTIES

• Acid pKa: 4.5605593
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8573368
• LogD (pH = 7.4): 1.717202
• Log P: 3.820873
• Molar Refractivity: 122.8809 cm^3
• Polarizability: 42.976543 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%