(4-chloro-5,6-dimethylpyrimidin-2-yl)methanamine

• ChemBase ID: 803813
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: C(N)c1nc(c(c(n1)C)C)Cl
• Canonical SMILES: NCc1nc(C)c(c(n1)Cl)C
• InChI: InChI=1S/C7H10ClN3/c1-4-5(2)10-6(3-9)11-7(4)8/h3,9H2,1-2H3
• InChIKey: VCJKMCNQGMJXPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-5,6-dimethylpyrimidin-2-yl)methanamine
• IUPAC Traditional name: (4-chloro-5,6-dimethylpyrimidin-2-yl)methanamine
• Synonyms: (4-CHLORO-5,6-DIMETHYLPYRIMIDIN-2-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9957195
• LogD (pH = 7.4): 0.70005316
• Log P: 1.2033522
• Molar Refractivity: 46.2052 cm^3
• Polarizability: 17.383446 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%