(E)-N'-[(2-chloropyrimidin-4-yl)amino]-N,N-dimethylmethanimidamide

• ChemBase ID: 60608
• Molecular Formular: C7H10ClN5
• Molecular Mass: 199.6408
• Monoisotopic Mass: 199.06247303
• SMILES: c1nc(nc(c1)N/N=C/N(C)C)Cl
• Canonical SMILES: CN(/C=N/Nc1ccnc(n1)Cl)C
• InChI: InChI=1S/C7H10ClN5/c1-13(2)5-10-12-6-3-4-9-7(8)11-6/h3-5H,1-2H3,(H,9,11,12)/b10-5+
• InChIKey: MZXKESQOAAYSSF-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-[(2-chloropyrimidin-4-yl)amino]-N,N-dimethylmethanimidamide
• IUPAC Traditional name: (E)-N'-[(2-chloropyrimidin-4-yl)amino]-N,N-dimethylmethanimidamide
• Synonyms: N'-(2-Chloropyrimidin-4-yl)-N,N-dimethylhydrazonoformamide

Database IDs

• MDL Number: MFCD19103504
• PubChem SID: 162026349
• PubChem CID: 56760829

CALCULATED PROPERTIES

• Acid pKa: 6.509071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.68553317
• LogD (pH = 7.4): 0.17314643
• Log P: 1.2121272
• Molar Refractivity: 54.3809 cm^3
• Polarizability: 19.120426 Å^3
• Polar Surface Area: 53.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false