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

• ChemBase ID: 57486
• Molecular Formular: C6H9ClN4
• Molecular Mass: 172.61546
• Monoisotopic Mass: 172.05157399
• SMILES: n1c(cc(nc1N)Cl)N(C)C
• Canonical SMILES: Clc1cc(nc(n1)N)N(C)C
• InChI: InChI=1S/C6H9ClN4/c1-11(2)5-3-4(7)9-6(8)10-5/h3H,1-2H3,(H2,8,9,10)
• InChIKey: FSSOQNSFFZSKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1007-11-0
• MDL Number: MFCD13188630
• PubChem SID: 162062249
• PubChem CID: 251735

CALCULATED PROPERTIES

• Acid pKa: 16.38728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2999384
• LogD (pH = 7.4): 1.4244694
• Log P: 1.4263188
• Molar Refractivity: 47.9769 cm^3
• Polarizability: 16.491344 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false