2-methyl-6-phenylpyrimidin-4-ol

• ChemBase ID: 92974
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1c(nc(cc1c1ccccc1)O)C
• Canonical SMILES: Oc1nc(C)nc(c1)c1ccccc1
• InChI: InChI=1S/C11H10N2O/c1-8-12-10(7-11(14)13-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)
• InChIKey: YIDRCIOAPLVRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-phenylpyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-phenylpyrimidin-4-ol
• Synonyms: 4-Hydroxy-2-methyl-6-phenylpyrimidine

Database IDs

• MDL Number: MFCD00179595
• PubChem SID: 162079672
• PubChem CID: 604083

CALCULATED PROPERTIES

• Acid pKa: 13.213754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9456959
• LogD (pH = 7.4): 2.9457138
• Log P: 2.9457147
• Molar Refractivity: 54.4053 cm^3
• Polarizability: 21.887142 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant