ethyl 2,5-dimethyl-6-oxo-1,6-dihydropyrimidine-4-carboxylate

• ChemBase ID: 54092
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: [nH]1c(nc(c(c1=O)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nc(C)[nH]c(=O)c1C
• InChI: InChI=1S/C9H12N2O3/c1-4-14-9(13)7-5(2)8(12)11-6(3)10-7/h4H2,1-3H3,(H,10,11,12)
• InChIKey: XGSSAVKYZMJLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dimethyl-6-oxo-1,6-dihydropyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate
• Synonyms: 2,5-Dimethyl-6-oxo-1,6-dihydro-pyrimidine-4-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD00833126
• PubChem SID: 162058855
• PubChem CID: 317585

CALCULATED PROPERTIES

• Acid pKa: 11.466301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25012797
• LogD (pH = 7.4): 0.25009534
• Log P: 0.2501284
• Molar Refractivity: 50.5298 cm^3
• Polarizability: 19.105959 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%