4-hydroxy-6-(4-methylphenyl)-2-phenylpyrimidine-5-carbonitrile

• ChemBase ID: 39999
• Molecular Formular: C18H13N3O
• Molecular Mass: 287.31532
• Monoisotopic Mass: 287.10586205
• SMILES: c1(c(nc(nc1O)c1ccccc1)c1ccc(cc1)C)C#N
• Canonical SMILES: N#Cc1c(O)nc(nc1c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C18H13N3O/c1-12-7-9-13(10-8-12)16-15(11-19)18(22)21-17(20-16)14-5-3-2-4-6-14/h2-10H,1H3,(H,20,21,22)
• InChIKey: JHDFNPWGICFHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-(4-methylphenyl)-2-phenylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-hydroxy-6-(4-methylphenyl)-2-phenylpyrimidine-5-carbonitrile
• Synonyms: 4-Hydroxy-6-(4-methylphenyl)-2-phenyl-5-pyrimidinecarbonitrile

Database IDs

• MDL Number: MFCD00794098
• PubChem SID: 161003306
• PubChem CID: 2767116

CALCULATED PROPERTIES

• Acid pKa: 10.738541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.142472
• LogD (pH = 7.4): 5.1422806
• Log P: 5.142474
• Molar Refractivity: 95.9548 cm^3
• Polarizability: 34.042393 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 350 - 353 °C; 350-353°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%