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

• ChemBase ID: 39998
• Molecular Formular: C18H12ClN3O
• Molecular Mass: 321.76038
• Monoisotopic Mass: 321.0668897
• SMILES: c1(c(nc(nc1Cl)c1ccccc1)c1cc(OC)ccc1)C#N
• Canonical SMILES: N#Cc1c(Cl)nc(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C18H12ClN3O/c1-23-14-9-5-8-13(10-14)16-15(11-20)17(19)22-18(21-16)12-6-3-2-4-7-12/h2-10H,1H3
• InChIKey: XVTLNMCLBVMBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00794096
• PubChem SID: 161003305
• PubChem CID: 2767114

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.957247
• LogD (pH = 7.4): 4.957247
• Log P: 4.957247
• Molar Refractivity: 100.9485 cm^3
• Polarizability: 36.093388 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%