[(4,6-dimethylpyrimidin-2-yl)amino]carbonitrile

• ChemBase ID: 60597
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: N(C#N)c1nc(cc(n1)C)C
• Canonical SMILES: N#CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C7H8N4/c1-5-3-6(2)11-7(10-5)9-4-8/h3H,1-2H3,(H,9,10,11)
• InChIKey: IOQKVEQARXJQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4,6-dimethylpyrimidin-2-yl)amino]carbonitrile
• IUPAC Traditional name: (4,6-dimethylpyrimidin-2-yl)aminocarbonitrile
• Synonyms: (4,6-Dimethylpyrimidin-2-yl)cyanamide

Database IDs

• MDL Number: MFCD00037479
• PubChem SID: 162026338
• PubChem CID: 521618

CALCULATED PROPERTIES

• Acid pKa: 11.153889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44455528
• LogD (pH = 7.4): 0.44448373
• Log P: 0.44455644
• Molar Refractivity: 43.004 cm^3
• Polarizability: 14.905517 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false