2-chloro-N4,N4-dimethylpyrimidine-4,5-diamine

• ChemBase ID: 807579
• Molecular Formular: C6H9ClN4
• Molecular Mass: 172.61546
• Monoisotopic Mass: 172.05157399
• SMILES: c1(c(nc(nc1)Cl)N(C)C)N
• Canonical SMILES: Clc1ncc(c(n1)N(C)C)N
• InChI: InChI=1S/C6H9ClN4/c1-11(2)5-4(8)3-9-6(7)10-5/h3H,8H2,1-2H3
• InChIKey: FJYXMCFAKOVVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N4,N4-dimethylpyrimidine-4,5-diamine
• IUPAC Traditional name: 2-chloro-N4,N4-dimethylpyrimidine-4,5-diamine
• Synonyms: 2-CHLORO-N4,N4-DIMETHYLPYRIMIDINE-4,5-DIAMINE

Database IDs

• CAS Number: 823796-56-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83124113
• LogD (pH = 7.4): 0.83185345
• Log P: 0.83186126
• Molar Refractivity: 47.6634 cm^3
• Polarizability: 16.540005 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%