2,4-dichloro-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 796668
• Molecular Formular: C8H9Cl2N3
• Molecular Mass: 218.08316
• Monoisotopic Mass: 217.01735266
• SMILES: c1c(nc(nc1N1CCCC1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)nc(c1)N1CCCC1
• InChI: InChI=1S/C8H9Cl2N3/c9-6-5-7(12-8(10)11-6)13-3-1-2-4-13/h5H,1-4H2
• InChIKey: ZSRQVXSPXHZOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 2,4-dichloro-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 2,4-Dichloro-6-(pyrrolidin-1-yl)pyriMidine

Database IDs

• CAS Number: 154117-92-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8908043
• LogD (pH = 7.4): 2.8908064
• Log P: 2.8908064
• Molar Refractivity: 56.3701 cm^3
• Polarizability: 20.33341 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%