ethyl 5-hydroxy-7-oxo-2-phenyl-8-(prop-2-yn-1-yl)-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 53393
• Molecular Formular: C19H15N3O4
• Molecular Mass: 349.3401
• Monoisotopic Mass: 349.10625598
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2CC#C)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)CC#C)c1ccccc1
• InChI: InChI=1S/C19H15N3O4/c1-3-10-22-17-13(15(23)14(18(22)24)19(25)26-4-2)11-20-16(21-17)12-8-6-5-7-9-12/h1,5-9,11,23H,4,10H2,2H3
• InChIKey: OZMCUTNZSIQPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-7-oxo-2-phenyl-8-(prop-2-yn-1-yl)-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-7-oxo-2-phenyl-8-(prop-2-yn-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylate
• Synonyms: Ethyl 5-hydroxy-7-oxo-2-phenyl-8-(prop-2-ynyl)-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 76361-09-6
• MDL Number: MFCD17011965
• PubChem SID: 162058156
• PubChem CID: 54729614

CALCULATED PROPERTIES

• Acid pKa: 4.387319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2264143
• LogD (pH = 7.4): 0.20673151
• Log P: 2.3372242
• Molar Refractivity: 105.8485 cm^3
• Polarizability: 35.98698 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%