5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 266768
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: n1(c(nc(c(c1=O)CC)O)S)c1c(C)cccc1
• Canonical SMILES: CCc1c(O)nc(n(c1=O)c1ccccc1C)S
• InChI: InChI=1S/C13H14N2O2S/c1-3-9-11(16)14-13(18)15(12(9)17)10-7-5-4-6-8(10)2/h4-7,16H,3H2,1-2H3,(H,14,18)
• InChIKey: WVHSFJHGTBIHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-sulfanyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-sulfanylpyrimidin-4-one
• Synonyms: 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-sulfanyl-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD16040053
• PubChem SID: 164322678
• PubChem CID: 3904395

CALCULATED PROPERTIES

• Acid pKa: 6.166437
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.770089
• LogD (pH = 7.4): 2.7775097
• Log P: 3.848984
• Molar Refractivity: 82.5701 cm^3
• Polarizability: 27.805244 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.733

Product Information

• Purity: 95%