2,6-diphenylpyrimidin-4-ol

• ChemBase ID: 91712
• Molecular Formular: C16H12N2O
• Molecular Mass: 248.27928
• Monoisotopic Mass: 248.09496301
• SMILES: n1c(nc(cc1O)c1ccccc1)c1ccccc1
• Canonical SMILES: Oc1cc(nc(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H12N2O/c19-15-11-14(12-7-3-1-4-8-12)17-16(18-15)13-9-5-2-6-10-13/h1-11H,(H,17,18,19)
• InChIKey: XRSLJJMPKREAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diphenylpyrimidin-4-ol
• IUPAC Traditional name: 2,6-diphenylpyrimidin-4-ol
• Synonyms: 2,4-Diphenyl-6-hydroxypyrimidine

Database IDs

• MDL Number: MFCD00269584
• PubChem SID: 162078411
• PubChem CID: 619117

CALCULATED PROPERTIES

• Acid pKa: 13.051753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7890487
• LogD (pH = 7.4): 4.7890534
• Log P: 4.7890544
• Molar Refractivity: 85.192 cm^3
• Polarizability: 30.480635 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true