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

• ChemBase ID: 266962
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: n1(c(nc(c(c1=O)CC)O)S)c1cc(OC)ccc1
• Canonical SMILES: CCc1c(O)nc(n(c1=O)c1cccc(c1)OC)S
• InChI: InChI=1S/C13H14N2O3S/c1-3-10-11(16)14-13(19)15(12(10)17)8-5-4-6-9(7-8)18-2/h4-7,16H,3H2,1-2H3,(H,14,19)
• InChIKey: HYWVSSUZPQAQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040106
• PubChem SID: 164322872
• PubChem CID: 47002885

CALCULATED PROPERTIES

• Acid pKa: 6.0271435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.072451
• LogD (pH = 7.4): 1.9546249
• Log P: 3.1778915
• Molar Refractivity: 83.9921 cm^3
• Polarizability: 28.574905 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.235

Product Information

• Purity: 95%