2-(4-chloro-5,6-dimethylpyrimidin-2-yl)ethan-1-amine

• ChemBase ID: 803859
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: C(Cc1nc(c(c(n1)C)C)Cl)N
• Canonical SMILES: NCCc1nc(C)c(c(n1)Cl)C
• InChI: InChI=1S/C8H12ClN3/c1-5-6(2)11-7(3-4-10)12-8(5)9/h3-4,10H2,1-2H3
• InChIKey: JWYAFYVCKDVENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-5,6-dimethylpyrimidin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-chloro-5,6-dimethylpyrimidin-2-yl)ethanamine
• Synonyms: 2-(4-CHLORO-5,6-DIMETHYLPYRIMIDIN-2-YL)ETHAN-1-AMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7420174
• LogD (pH = 7.4): -0.60933775
• Log P: 1.3941326
• Molar Refractivity: 50.9046 cm^3
• Polarizability: 19.143915 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%