2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylic acid

• ChemBase ID: 306620
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: n1c(C(=O)O)cc(nc1C)CC(C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)O)C
• InChI: InChI=1S/C10H14N2O2/c1-6(2)4-8-5-9(10(13)14)12-7(3)11-8/h5-6H,4H2,1-3H3,(H,13,14)
• InChIKey: KCOSXTXXBKXBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylic acid
• Synonyms: 6-isobutyl-2-methylpyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09971154

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11804255
• LogD (pH = 7.4): -1.3167832
• Log P: 2.0918064
• Molar Refractivity: 52.5989 cm^3
• Polarizability: 19.952045 Å^3
• Polar Surface Area: 63.08 Å^2