1-[2-(furan-2-yl)-4-methyl-6-sulfanylpyrimidin-5-yl]ethan-1-one

• ChemBase ID: 253567
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: n1c(c(c(nc1c1occc1)C)C(=O)C)S
• Canonical SMILES: CC(=O)c1c(C)nc(nc1S)c1ccco1
• InChI: InChI=1S/C11H10N2O2S/c1-6-9(7(2)14)11(16)13-10(12-6)8-4-3-5-15-8/h3-5H,1-2H3,(H,12,13,16)
• InChIKey: OAUJZAAHQCXRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)-4-methyl-6-sulfanylpyrimidin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(furan-2-yl)-4-methyl-6-sulfanylpyrimidin-5-yl]ethanone
• Synonyms: 1-[2-(2-furyl)-4-mercapto-6-methylpyrimidin-5-yl]ethanone

Database IDs

• CAS Number: 13995-71-6
• MDL Number: MFCD09040590
• PubChem SID: 164309477
• PubChem CID: 14246627

CALCULATED PROPERTIES

• Acid pKa: 7.266921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8228831
• LogD (pH = 7.4): 1.4778646
• Log P: 1.8299838
• Molar Refractivity: 73.8419 cm^3
• Polarizability: 24.26783 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.54

Product Information

• Purity: 95%