[(4,6-dimethyl-1,2-dihydropyrimidin-2-ylidene)amino]carbonitrile

• ChemBase ID: 108326
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: Cc1cc(C)n/c(=N\C#N)/[nH]1
• Canonical SMILES: N#C/N=c/1\nc(C)cc([nH]1)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-dimethyl-1,2-dihydropyrimidin-2-ylidene)amino]carbonitrile
• IUPAC Traditional name: (4,6-dimethyl-1H-pyrimidin-2-ylidene)aminocarbonitrile
• Synonyms: 2-CYANIMINO-4,6-DIMETHYLPYRIMIDINE

Database IDs

• PubChem SID: 162106132
• PubChem CID: 521618

CALCULATED PROPERTIES

• Acid pKa: 9.778946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48465234
• LogD (pH = 7.4): 0.1709197
• Log P: 0.20599544
• Molar Refractivity: 43.4871 cm^3
• Polarizability: 15.1008 Å^3
• Polar Surface Area: 60.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206931

MP Biomedicals Rare Chemical collection