methyl 4-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)-3-oxobutanoate

• ChemBase ID: 62564
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1(c(nc(nc1C)C)O)CC(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)Cc1c(C)nc(nc1O)C
• InChI: InChI=1S/C11H14N2O4/c1-6-9(11(16)13-7(2)12-6)4-8(14)5-10(15)17-3/h4-5H2,1-3H3,(H,12,13,16)
• InChIKey: GHWBAIKMKWDYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)-3-oxobutanoate
• IUPAC Traditional name: methyl 4-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)-3-oxobutanoate
• Synonyms: 4-(4-Hydroxy-2,6-dimethyl-pyrimidin-5-yl)-3-oxo-butyric acid methyl ester

Database IDs

• MDL Number: MFCD15143148
• PubChem SID: 162028303
• PubChem CID: 46949938

CALCULATED PROPERTIES

• Acid pKa: 10.0997715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.557846
• LogD (pH = 7.4): 1.5570521
• Log P: 1.0912516
• Molar Refractivity: 60.2045 cm^3
• Polarizability: 22.820498 Å^3
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false