2-(chloromethyl)-N,N,6-trimethylpyrimidin-4-amine

• ChemBase ID: 245767
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: n1c(cc(nc1CCl)C)N(C)C
• Canonical SMILES: ClCc1nc(cc(n1)C)N(C)C
• InChI: InChI=1S/C8H12ClN3/c1-6-4-8(12(2)3)11-7(5-9)10-6/h4H,5H2,1-3H3
• InChIKey: QSCRWPUKPUFUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-N,N,6-trimethylpyrimidin-4-amine
• IUPAC Traditional name: 2-(chloromethyl)-N,N,6-trimethylpyrimidin-4-amine
• Synonyms: 2-(chloromethyl)-N,N,6-trimethylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD20633759
• PubChem SID: 164301677
• PubChem CID: 71327041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0296721
• LogD (pH = 7.4): 2.1594753
• Log P: 2.1614103
• Molar Refractivity: 51.4335 cm^3
• Polarizability: 18.801136 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.655

Product Information

• Purity: 95%