4-hydroxy-6-(3-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile

• ChemBase ID: 39997
• Molecular Formular: C18H13N3O2
• Molecular Mass: 303.31472
• Monoisotopic Mass: 303.10077667
• SMILES: c1(c(nc(nc1O)c1ccccc1)c1cc(OC)ccc1)C#N
• Canonical SMILES: N#Cc1c(O)nc(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C18H13N3O2/c1-23-14-9-5-8-13(10-14)16-15(11-19)18(22)21-17(20-16)12-6-3-2-4-7-12/h2-10H,1H3,(H,20,21,22)
• InChIKey: MNNMAWAAVPQIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-(3-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-hydroxy-6-(3-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile
• Synonyms: 4-Hydroxy-6-(3-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile

Database IDs

• MDL Number: MFCD00794095
• PubChem SID: 161003304
• PubChem CID: 2767110

CALCULATED PROPERTIES

• Acid pKa: 10.726606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.446581
• LogD (pH = 7.4): 4.4463844
• Log P: 4.4465833
• Molar Refractivity: 97.3768 cm^3
• Polarizability: 34.759686 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273 °C; 271-273°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%