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

• ChemBase ID: 266767
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1(c(nc(cc1=O)O)S)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(S)nc(cc1=O)O
• InChI: InChI=1S/C11H10N2O3S/c1-16-8-4-2-3-7(5-8)13-10(15)6-9(14)12-11(13)17/h2-6,14H,1H3,(H,12,17)
• InChIKey: LUZXSSXWFBYRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05739458
• PubChem SID: 164322677
• PubChem CID: 1225065

CALCULATED PROPERTIES

• Acid pKa: 5.959215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2172737
• LogD (pH = 7.4): 1.1009781
• Log P: 2.3377724
• Molar Refractivity: 75.034 cm^3
• Polarizability: 24.906925 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.223

Product Information

• Purity: 95%