6-phenyl-2-(pyrazin-2-yl)pyrimidin-4-ol

• ChemBase ID: 92789
• Molecular Formular: C14H10N4O
• Molecular Mass: 250.2554
• Monoisotopic Mass: 250.08546096
• SMILES: n1c(nc(cc1c1ccccc1)O)c1cnccn1
• Canonical SMILES: Oc1cc(nc(n1)c1cnccn1)c1ccccc1
• InChI: InChI=1S/C14H10N4O/c19-13-8-11(10-4-2-1-3-5-10)17-14(18-13)12-9-15-6-7-16-12/h1-9H,(H,17,18,19)
• InChIKey: KRRPZHCPLYVAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2-(pyrazin-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-phenyl-2-(pyrazin-2-yl)pyrimidin-4-ol
• Synonyms: 4-Hydroxy-6-phenyl-2-(pyrazin-2-yl)pyrimidine

Database IDs

• MDL Number: MFCD00665788
• PubChem SID: 162079487
• PubChem CID: 2736602

CALCULATED PROPERTIES

• Acid pKa: 12.814525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7086325
• LogD (pH = 7.4): 2.7086315
• Log P: 2.7086332
• Molar Refractivity: 80.5062 cm^3
• Polarizability: 28.620459 Å^3
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant