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

• ChemBase ID: 266824
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: n1(c(nc(cc1=O)O)S)c1c(C)cccc1
• Canonical SMILES: Oc1cc(=O)n(c(n1)S)c1ccccc1C
• InChI: InChI=1S/C11H10N2O2S/c1-7-4-2-3-5-8(7)13-10(15)6-9(14)12-11(13)16/h2-6,14H,1H3,(H,12,16)
• InChIKey: RNAKMMRUYJMNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00978222
• PubChem SID: 164322734
• PubChem CID: 912941

CALCULATED PROPERTIES

• Acid pKa: 6.1074696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9198878
• LogD (pH = 7.4): 1.9267498
• Log P: 3.0088649
• Molar Refractivity: 73.612 cm^3
• Polarizability: 24.129284 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.755

Product Information

• Purity: 95%