methyl 3-(2,4-dimethylpyrimidin-5-yl)-3-oxopropanoate

• ChemBase ID: 62577
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1(C(=O)CC(=O)OC)c(nc(nc1)C)C
• Canonical SMILES: COC(=O)CC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C10H12N2O3/c1-6-8(5-11-7(2)12-6)9(13)4-10(14)15-3/h5H,4H2,1-3H3
• InChIKey: OSRRDJLAFCBZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,4-dimethylpyrimidin-5-yl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(2,4-dimethylpyrimidin-5-yl)-3-oxopropanoate
• Synonyms: 3-(2,4-Dimethyl-pyrimidin-5-yl)-3-oxo-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143136
• PubChem SID: 162028316
• PubChem CID: 46949912

CALCULATED PROPERTIES

• Acid pKa: 10.242085
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14516993
• LogD (pH = 7.4): 0.14458066
• Log P: 0.14520475
• Molar Refractivity: 53.4542 cm^3
• Polarizability: 20.319517 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false