6-chloro-4-N-methylpyrimidine-2,4,5-triamine

• ChemBase ID: 53144
• Molecular Formular: C5H8ClN5
• Molecular Mass: 173.60352
• Monoisotopic Mass: 173.04682296
• SMILES: n1c(nc(c(c1Cl)N)NC)N
• Canonical SMILES: CNc1nc(N)nc(c1N)Cl
• InChI: InChI=1S/C5H8ClN5/c1-9-4-2(7)3(6)10-5(8)11-4/h7H2,1H3,(H3,8,9,10,11)
• InChIKey: SGKBPOUNRSVSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N-methylpyrimidine-2,4,5-triamine
• IUPAC Traditional name: 6-chloro-4-N-methylpyrimidine-2,4,5-triamine
• Synonyms: 6-Chloro-N4-methylpyrimidine-2,4,5-triamine

Database IDs

• CAS Number: 330433-43-7
• MDL Number: MFCD14708233
• PubChem SID: 162057907
• PubChem CID: 11286737

CALCULATED PROPERTIES

• Acid pKa: 19.061386
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2088732
• LogD (pH = 7.4): -0.040516447
• Log P: -0.037872918
• Molar Refractivity: 48.4425 cm^3
• Polarizability: 15.842603 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%