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

• ChemBase ID: 266766
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: n1(c(nc(c(c1=O)CC)O)S)c1cnccc1
• Canonical SMILES: CCc1c(O)nc(n(c1=O)c1cccnc1)S
• InChI: InChI=1S/C11H11N3O2S/c1-2-8-9(15)13-11(17)14(10(8)16)7-4-3-5-12-6-7/h3-6,15H,2H2,1H3,(H,13,17)
• InChIKey: RLZUIPQMCVYKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040052
• PubChem SID: 164322676
• PubChem CID: 47002823

CALCULATED PROPERTIES

• Acid pKa: 5.9198966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.983239
• LogD (pH = 7.4): 0.7767636
• Log P: 2.1178904
• Molar Refractivity: 75.372 cm^3
• Polarizability: 25.166054 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%