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

• ChemBase ID: 53388
• Molecular Formular: C22H17N3O4
• Molecular Mass: 387.38808
• Monoisotopic Mass: 387.12190604
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2c1ccccc1)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17N3O4/c1-2-29-22(28)17-18(26)16-13-23-19(14-9-5-3-6-10-14)24-20(16)25(21(17)27)15-11-7-4-8-12-15/h3-13,26H,2H2,1H3
• InChIKey: AWVZOUBPHJFHCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76360-75-3
• MDL Number: MFCD17011960
• PubChem SID: 162058151
• PubChem CID: 54727667

CALCULATED PROPERTIES

• Acid pKa: 4.344087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5991805
• LogD (pH = 7.4): 1.61076
• Log P: 3.746608
• Molar Refractivity: 118.0459 cm^3
• Polarizability: 41.12143 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%