6-chloro-4-N-methylpyrimidine-2,4-diamine

• ChemBase ID: 58076
• Molecular Formular: C5H7ClN4
• Molecular Mass: 158.58888
• Monoisotopic Mass: 158.03592392
• SMILES: c1(nc(cc(n1)NC)Cl)N
• Canonical SMILES: CNc1cc(Cl)nc(n1)N
• InChI: InChI=1S/C5H7ClN4/c1-8-4-2-3(6)9-5(7)10-4/h2H,1H3,(H3,7,8,9,10)
• InChIKey: CXWJDRREGHIEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-chloro-4-N-methylpyrimidine-2,4-diamine
• Synonyms: 6-Chloro-N~4~-methylpyrimidine-2,4-diamine; 6-chloro-N~4~-methyl-2,4-pyrimidinediamine

Database IDs

• CAS Number: 1005-37-4
• MDL Number: MFCD02091108
• PubChem SID: 162062839
• PubChem CID: 235446

CALCULATED PROPERTIES

• Acid pKa: 16.407274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6254313
• LogD (pH = 7.4): 0.78850967
• Log P: 0.79105306
• Molar Refractivity: 43.7421 cm^3
• Polarizability: 14.6688 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false