2,6-dichloro-N-(2-methylpropyl)pyrimidin-4-amine

• ChemBase ID: 797316
• Molecular Formular: C8H11Cl2N3
• Molecular Mass: 220.09904
• Monoisotopic Mass: 219.03300273
• SMILES: c1c(nc(nc1Cl)Cl)NCC(C)C
• Canonical SMILES: CC(CNc1cc(Cl)nc(n1)Cl)C
• InChI: InChI=1S/C8H11Cl2N3/c1-5(2)4-11-7-3-6(9)12-8(10)13-7/h3,5H,4H2,1-2H3,(H,11,12,13)
• InChIKey: YLLIJVZCSFSEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-(2-methylpropyl)pyrimidin-4-amine
• IUPAC Traditional name: 2,6-dichloro-N-(2-methylpropyl)pyrimidin-4-amine
• Synonyms: 2,6-Dichloro-N-isobutylpyriMidin-4-aMine

Database IDs

• CAS Number: 72063-78-6

CALCULATED PROPERTIES

• Acid pKa: 19.439522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0940433
• LogD (pH = 7.4): 3.0940464
• Log P: 3.0940466
• Molar Refractivity: 58.3385 cm^3
• Polarizability: 21.042448 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%