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

• ChemBase ID: 53386
• Molecular Formular: C17H15N3O4
• Molecular Mass: 325.3187
• Monoisotopic Mass: 325.10625598
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2C)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)C)c1ccccc1
• InChI: InChI=1S/C17H15N3O4/c1-3-24-17(23)12-13(21)11-9-18-14(10-7-5-4-6-8-10)19-15(11)20(2)16(12)22/h4-9,21H,3H2,1-2H3
• InChIKey: SIKIWDBBIFKIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011958
• PubChem SID: 162058149
• PubChem CID: 54731414

CALCULATED PROPERTIES

• Acid pKa: 4.46142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0471987
• LogD (pH = 7.4): -0.025109995
• Log P: 2.0950322
• Molar Refractivity: 98.2683 cm^3
• Polarizability: 33.404987 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%