2-tert-butyl-6-methylpyrimidin-4-ol

• ChemBase ID: 272529
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(nc(cc(n1)C)O)C(C)(C)C
• Canonical SMILES: Cc1cc(O)nc(n1)C(C)(C)C
• InChI: InChI=1S/C9H14N2O/c1-6-5-7(12)11-8(10-6)9(2,3)4/h5H,1-4H3,(H,10,11,12)
• InChIKey: IBOBNSVBINATPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-tert-butyl-6-methylpyrimidin-4-ol
• Synonyms: 2-tert-butyl-6-methylpyrimidin-4-ol

Database IDs

• MDL Number: MFCD09881380
• PubChem SID: 164328439
• PubChem CID: 14369971

CALCULATED PROPERTIES

• Acid pKa: 12.691865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.877886
• LogD (pH = 7.4): 2.8779182
• Log P: 2.8779209
• Molar Refractivity: 47.935 cm^3
• Polarizability: 18.196625 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.634

Product Information

• Purity: 95%