ethyl 6-formyl-2-phenylpyrimidine-4-carboxylate

• ChemBase ID: 803699
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: c1c(nc(nc1C=O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C=O)nc(n1)c1ccccc1
• InChI: InChI=1S/C14H12N2O3/c1-2-19-14(18)12-8-11(9-17)15-13(16-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: RTZZVUNSXUDWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-formyl-2-phenylpyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-formyl-2-phenylpyrimidine-4-carboxylate
• Synonyms: ETHYL 6-FORMYL-2-PHENYLPYRIMIDINE-4-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.272635
• LogD (pH = 7.4): 3.2726352
• Log P: 3.2726352
• Molar Refractivity: 80.7341 cm^3
• Polarizability: 26.99315 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%