4-methyl-6-(methylsulfanyl)-2-(propan-2-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 254366
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: n1c(c(c(nc1C(C)C)C)C(=O)O)SC
• Canonical SMILES: CSc1nc(nc(c1C(=O)O)C)C(C)C
• InChI: InChI=1S/C10H14N2O2S/c1-5(2)8-11-6(3)7(10(13)14)9(12-8)15-4/h5H,1-4H3,(H,13,14)
• InChIKey: XALUAHKMELSHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(methylsulfanyl)-2-(propan-2-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-isopropyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-isopropyl-4-methyl-6-(methylthio)pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09044518
• PubChem SID: 164310276
• PubChem CID: 16772205

CALCULATED PROPERTIES

• Acid pKa: 3.6926873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8988662
• LogD (pH = 7.4): -0.58505505
• Log P: 2.5794547
• Molar Refractivity: 61.4682 cm^3
• Polarizability: 23.017067 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.029

Product Information

• Purity: 95%