2-(chloromethyl)-N,N-dimethylpyrimidin-4-amine

• ChemBase ID: 796545
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: c1c(nc(nc1)CCl)N(C)C
• Canonical SMILES: ClCc1nccc(n1)N(C)C
• InChI: InChI=1S/C7H10ClN3/c1-11(2)7-3-4-9-6(5-8)10-7/h3-4H,5H2,1-2H3
• InChIKey: AUBFBOVQRTYQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-N,N-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 2-(chloromethyl)-N,N-dimethylpyrimidin-4-amine
• Synonyms: 2-(ChloroMethyl)-N,N-diMethylpyriMidin-4-aMine

Database IDs

• CAS Number: 731757-43-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9319221
• LogD (pH = 7.4): 1.9603082
• Log P: 1.9606826
• Molar Refractivity: 46.842 cm^3
• Polarizability: 17.044432 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%