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

• ChemBase ID: 40001
• Molecular Formular: C18H13N3O2
• Molecular Mass: 303.31472
• Monoisotopic Mass: 303.10077667
• SMILES: c1(c(nc(nc1O)c1ccccc1)c1ccccc1OC)C#N
• Canonical SMILES: N#Cc1c(O)nc(nc1c1ccccc1OC)c1ccccc1
• InChI: InChI=1S/C18H13N3O2/c1-23-15-10-6-5-9-13(15)16-14(11-19)18(22)21-17(20-16)12-7-3-2-4-8-12/h2-10H,1H3,(H,20,21,22)
• InChIKey: ABFWRAIWCFJGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00794104
• PubChem SID: 162044764
• PubChem CID: 2767130

CALCULATED PROPERTIES

• Acid pKa: 10.678408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4465804
• LogD (pH = 7.4): 4.446361
• Log P: 4.4465833
• Molar Refractivity: 97.3768 cm^3
• Polarizability: 34.76354 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 280 °C; 277-280°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%