6-methyl-2-(propylsulfanyl)pyrimidin-4-ol

• ChemBase ID: 113163
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: n1c(nc(cc1O)C)SCCC
• Canonical SMILES: CCCSc1nc(C)cc(n1)O
• InChI: InChI=1S/C8H12N2OS/c1-3-4-12-8-9-6(2)5-7(11)10-8/h5H,3-4H2,1-2H3,(H,9,10,11)
• InChIKey: LLFARFYEGBEUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(propylsulfanyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-methyl-2-(propylsulfanyl)pyrimidin-4-ol
• Synonyms: 6-Methyl-2-(propylthio)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00507249
• PubChem SID: 162098796
• PubChem CID: 1973736

CALCULATED PROPERTIES

• Acid pKa: 12.261588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5544739
• LogD (pH = 7.4): 2.5545466
• Log P: 2.5545533
• Molar Refractivity: 51.6349 cm^3
• Polarizability: 19.515041 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.837

Product Information

• Purity: 95+%