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

• ChemBase ID: 53394
• Molecular Formular: C19H19N3O5
• Molecular Mass: 369.37126
• Monoisotopic Mass: 369.13247072
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2CCOC)C(=O)OCC)c1ccccc1
• Canonical SMILES: COCCn1c2nc(ncc2c(c(c1=O)C(=O)OCC)O)c1ccccc1
• InChI: InChI=1S/C19H19N3O5/c1-3-27-19(25)14-15(23)13-11-20-16(12-7-5-4-6-8-12)21-17(13)22(18(14)24)9-10-26-2/h4-8,11,23H,3,9-10H2,1-2H3
• InChIKey: OMCDJZRKPLNPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76360-60-6
• MDL Number: MFCD17011966
• PubChem SID: 162058157
• PubChem CID: 54727901

CALCULATED PROPERTIES

• Acid pKa: 4.492174
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9544145
• LogD (pH = 7.4): -0.139387
• Log P: 1.9759662
• Molar Refractivity: 109.3118 cm^3
• Polarizability: 37.79286 Å^3
• Polar Surface Area: 101.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%