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

• ChemBase ID: 796756
• Molecular Formular: C7H9Cl2N3
• Molecular Mass: 206.07246
• Monoisotopic Mass: 205.01735266
• SMILES: c1c(nc(nc1Cl)Cl)NC(C)C
• Canonical SMILES: CC(Nc1cc(Cl)nc(n1)Cl)C
• InChI: InChI=1S/C7H9Cl2N3/c1-4(2)10-6-3-5(8)11-7(9)12-6/h3-4H,1-2H3,(H,10,11,12)
• InChIKey: GDZSXYVHBZZUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2,6-dichloro-N-isopropylpyrimidin-4-amine
• Synonyms: 2,6-Dichloro-N-isopropylpyriMidin-4-aMine

Database IDs

• CAS Number: 30297-43-9

CALCULATED PROPERTIES

• Acid pKa: 19.095322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6231232
• LogD (pH = 7.4): 2.6231263
• Log P: 2.6231263
• Molar Refractivity: 53.7617 cm^3
• Polarizability: 19.21762 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%