ethyl 6-methyl-2-oxo-4-phenyl-1,2-dihydropyrimidine-5-carboxylate

• ChemBase ID: 40873
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(c(nc(=O)[nH]c1C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(=O)nc1c1ccccc1
• InChI: InChI=1S/C14H14N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,15,16,18)
• InChIKey: SWIRDXKNRHFQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-2-oxo-4-phenyl-1,2-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-oxo-6-phenyl-3H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 6-methyl-2-oxo-4-phenyl-1,2-dihydro-5-pyrimidinecarboxylate

Database IDs

• CAS Number: 69207-36-9
• MDL Number: MFCD03791196
• PubChem SID: 162045636
• PubChem CID: 2763693

CALCULATED PROPERTIES

• Acid pKa: 9.541235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.791765
• LogD (pH = 7.4): 1.7890316
• Log P: 1.7918
• Molar Refractivity: 71.2324 cm^3
• Polarizability: 26.79046 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194 °C; 192-194°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%