[(4-phenylpyrimidin-2-yl)amino]carbonitrile

• ChemBase ID: 61163
• Molecular Formular: C11H8N4
• Molecular Mass: 196.20802
• Monoisotopic Mass: 196.07489628
• SMILES: n1c(NC#N)nccc1c1ccccc1
• Canonical SMILES: N#CNc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C11H8N4/c12-8-14-11-13-7-6-10(15-11)9-4-2-1-3-5-9/h1-7H,(H,13,14,15)
• InChIKey: YKWJEAXKOHSNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-phenylpyrimidin-2-yl)amino]carbonitrile
• IUPAC Traditional name: (4-phenylpyrimidin-2-yl)aminocarbonitrile
• Synonyms: (4-Phenylpyrimidin-2-yl)cyanamide

Database IDs

• MDL Number: MFCD19103635
• PubChem SID: 162026904
• PubChem CID: 56760902

CALCULATED PROPERTIES

• Acid pKa: 11.075269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2148907
• LogD (pH = 7.4): 2.2148046
• Log P: 2.2148917
• Molar Refractivity: 58.5852 cm^3
• Polarizability: 22.320349 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false