[(2-amino-6-chloropyrimidin-4-yl)amino]carbonitrile

• ChemBase ID: 59066
• Molecular Formular: C5H4ClN5
• Molecular Mass: 169.57176
• Monoisotopic Mass: 169.01552283
• SMILES: n1c(nc(cc1NC#N)Cl)N
• Canonical SMILES: N#CNc1cc(Cl)nc(n1)N
• InChI: InChI=1S/C5H4ClN5/c6-3-1-4(9-2-7)11-5(8)10-3/h1H,(H3,8,9,10,11)
• InChIKey: BJTRJUROFYBQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-amino-6-chloropyrimidin-4-yl)amino]carbonitrile
• IUPAC Traditional name: (2-amino-6-chloropyrimidin-4-yl)aminocarbonitrile
• Synonyms: (2-Amino-6-chloropyrimidin-4-yl)cyanamide

Database IDs

• MDL Number: MFCD17267867
• PubChem SID: 162063829
• PubChem CID: 51342136

CALCULATED PROPERTIES

• Acid pKa: 12.312184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7715596
• LogD (pH = 7.4): 0.77156436
• Log P: 0.77156955
• Molar Refractivity: 44.701 cm^3
• Polarizability: 14.583217 Å^3
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false