methyl 2-cyclopropyl-6-hydroxy-4-methylpyrimidine-5-carboxylate

• ChemBase ID: 255875
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: n1c(c(c(nc1C1CC1)C)C(=O)OC)O
• Canonical SMILES: COC(=O)c1c(C)nc(nc1O)C1CC1
• InChI: InChI=1S/C10H12N2O3/c1-5-7(10(14)15-2)9(13)12-8(11-5)6-3-4-6/h6H,3-4H2,1-2H3,(H,11,12,13)
• InChIKey: BKAFMCRHJVMFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyclopropyl-6-hydroxy-4-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-cyclopropyl-6-hydroxy-4-methylpyrimidine-5-carboxylate
• Synonyms: methyl 2-cyclopropyl-4-hydroxy-6-methylpyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09863299
• PubChem SID: 164311785
• PubChem CID: 17541240

CALCULATED PROPERTIES

• Acid pKa: 12.6260805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.523037
• LogD (pH = 7.4): 2.523039
• Log P: 2.5230415
• Molar Refractivity: 53.6571 cm^3
• Polarizability: 20.13126 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.195

Product Information

• Purity: 95%