methyl 2,4-dimethyl-6-sulfanylpyrimidine-5-carboxylate

• ChemBase ID: 253319
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c1(c(c(nc(n1)C)C)C(=O)OC)S
• Canonical SMILES: COC(=O)c1c(C)nc(nc1S)C
• InChI: InChI=1S/C8H10N2O2S/c1-4-6(8(11)12-3)7(13)10-5(2)9-4/h1-3H3,(H,9,10,13)
• InChIKey: TZQAZKCDGQTMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dimethyl-6-sulfanylpyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2,4-dimethyl-6-sulfanylpyrimidine-5-carboxylate
• Synonyms: methyl 4-mercapto-2,6-dimethylpyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09040445
• PubChem SID: 164309229
• PubChem CID: 16227753

CALCULATED PROPERTIES

• Acid pKa: 7.1181355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5050915
• LogD (pH = 7.4): 1.0793093
• Log P: 1.5151056
• Molar Refractivity: 52.2868 cm^3
• Polarizability: 19.597065 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.08

Product Information

• Purity: 95%