ethyl 5-hydroxy-7-oxo-2-phenyl-8-(propan-2-yl)-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 53387
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2C(C)C)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)C(C)C)c1ccccc1
• InChI: InChI=1S/C19H19N3O4/c1-4-26-19(25)14-15(23)13-10-20-16(12-8-6-5-7-9-12)21-17(13)22(11(2)3)18(14)24/h5-11,23H,4H2,1-3H3
• InChIKey: IAMQQDSOLURRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011959
• PubChem SID: 162058150
• PubChem CID: 54731405

CALCULATED PROPERTIES

• Acid pKa: 4.5494123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8823062
• LogD (pH = 7.4): 0.7496232
• Log P: 2.8553107
• Molar Refractivity: 107.4357 cm^3
• Polarizability: 37.078693 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%