4,6-dichloro-N-methyl-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 796096
• Molecular Formular: C8H11Cl2N3
• Molecular Mass: 220.09904
• Monoisotopic Mass: 219.03300273
• SMILES: c1c(nc(nc1Cl)N(C)C(C)C)Cl
• Canonical SMILES: CC(N(c1nc(Cl)cc(n1)Cl)C)C
• InChI: InChI=1S/C8H11Cl2N3/c1-5(2)13(3)8-11-6(9)4-7(10)12-8/h4-5H,1-3H3
• InChIKey: ZXNGJNXIJJHKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-methyl-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-isopropyl-N-methylpyrimidin-2-amine
• Synonyms: 4,6-Dichloro-N-isopropyl-N-MethylpyriMidin-2-aMine

Database IDs

• CAS Number: 1289130-76-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2583888
• LogD (pH = 7.4): 3.258392
• Log P: 3.258392
• Molar Refractivity: 57.9965 cm^3
• Polarizability: 20.98684 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%