2-(methylsulfanyl)-6-propylpyrimidin-4-ol

• ChemBase ID: 34159
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: n1c(nc(cc1O)CCC)SC
• Canonical SMILES: CCCc1cc(O)nc(n1)SC
• InChI: InChI=1S/C8H12N2OS/c1-3-4-6-5-7(11)10-8(9-6)12-2/h5H,3-4H2,1-2H3,(H,9,10,11)
• InChIKey: ICULGBASIPYTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-6-propylpyrimidin-4-ol
• IUPAC Traditional name: 2-(methylsulfanyl)-6-propylpyrimidin-4-ol
• Synonyms: 2-(Methylthio)-6-propylpyrimidin-4-ol

Database IDs

• MDL Number: MFCD11108109
• PubChem SID: 160997466
• PubChem CID: 729961

CALCULATED PROPERTIES

• Acid pKa: 12.93936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9240446
• LogD (pH = 7.4): 2.9241035
• Log P: 2.9241054
• Molar Refractivity: 51.541 cm^3
• Polarizability: 19.513897 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false