6-(methylamino)-2-phenylpyrimidine-4-carbonitrile

• ChemBase ID: 54655
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: n1c(nc(cc1NC)C#N)c1ccccc1
• Canonical SMILES: CNc1cc(C#N)nc(n1)c1ccccc1
• InChI: InChI=1S/C12H10N4/c1-14-11-7-10(8-13)15-12(16-11)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,16)
• InChIKey: DXCQCHPKYNCNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylamino)-2-phenylpyrimidine-4-carbonitrile
• IUPAC Traditional name: 6-(methylamino)-2-phenylpyrimidine-4-carbonitrile
• Synonyms: 6-(Methylamino)-2-phenylpyrimidine-4-carbonitrile; 4-Cyano-6-(methylamino)-2-phenylpyrimidine; 6-(Methylamino)-2-phenylpyrimidine-4-carbonitrile 95+%

Database IDs

• MDL Number: MFCD18651773
• PubChem SID: 162059418
• PubChem CID: 53396405

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8217049
• LogD (pH = 7.4): 2.8217754
• Log P: 2.8217764
• Molar Refractivity: 73.9903 cm^3
• Polarizability: 23.635733 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

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

Product Information

• Purity: >95%