(4-chloro-6-ethylpyrimidin-2-yl)methanamine

• ChemBase ID: 803821
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: C(N)c1nc(cc(n1)CC)Cl
• Canonical SMILES: CCc1cc(Cl)nc(n1)CN
• InChI: InChI=1S/C7H10ClN3/c1-2-5-3-6(8)11-7(4-9)10-5/h3H,2,4,9H2,1H3
• InChIKey: HJJFVNSHLILRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-6-ethylpyrimidin-2-yl)methanamine
• IUPAC Traditional name: (4-chloro-6-ethylpyrimidin-2-yl)methanamine
• Synonyms: (4-CHLORO-6-ETHYLPYRIMIDIN-2-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8086995
• LogD (pH = 7.4): 0.8775443
• Log P: 1.3525152
• Molar Refractivity: 45.7909 cm^3
• Polarizability: 17.45763 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%