6-methyl-5-(2-methylpropyl)-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 92858
• Molecular Formular: C9H14N2OS
• Molecular Mass: 198.28526
• Monoisotopic Mass: 198.08268408
• SMILES: n1c(nc(c(c1C)CC(C)C)O)S
• Canonical SMILES: CC(Cc1c(C)nc(nc1O)S)C
• InChI: InChI=1S/C9H14N2OS/c1-5(2)4-7-6(3)10-9(13)11-8(7)12/h5H,4H2,1-3H3,(H2,10,11,12,13)
• InChIKey: DYTQKSSMLJGTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-(2-methylpropyl)-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 6-methyl-5-(2-methylpropyl)-2-sulfanylpyrimidin-4-ol
• Synonyms: 4-Hydroxy-2-mercapto-6-methyl-5-(2-methylpropyl)pyrimidine

Database IDs

• MDL Number: MFCD00269102
• PubChem SID: 162079556
• PubChem CID: 2736556

CALCULATED PROPERTIES

• Acid pKa: 9.351995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.933509
• LogD (pH = 7.4): 2.928896
• Log P: 2.933569
• Molar Refractivity: 56.3558 cm^3
• Polarizability: 21.273954 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true