5-chloro-2-methyl-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 804332
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: c1(c(nc(nc1C(C)C)C)N)Cl
• Canonical SMILES: Cc1nc(C(C)C)c(c(n1)N)Cl
• InChI: InChI=1S/C8H12ClN3/c1-4(2)7-6(9)8(10)12-5(3)11-7/h4H,1-3H3,(H2,10,11,12)
• InChIKey: YLYUAPVLVDUTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 5-chloro-6-isopropyl-2-methylpyrimidin-4-amine
• Synonyms: 5-CHLORO-6-ISOPROPYL-2-METHYLPYRIMIDIN-4-AMINE

CALCULATED PROPERTIES

• Acid pKa: 19.501635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6723071
• LogD (pH = 7.4): 2.3304749
• Log P: 2.3509324
• Molar Refractivity: 50.9583 cm^3
• Polarizability: 18.803904 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%