6-chloro-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 308065
• Molecular Formular: C8H11ClN4
• Molecular Mass: 198.65274
• Monoisotopic Mass: 198.06722405
• SMILES: c1(nc(cc(n1)Cl)N)N1CCCC1
• Canonical SMILES: Nc1cc(Cl)nc(n1)N1CCCC1
• InChI: InChI=1S/C8H11ClN4/c9-6-5-7(10)12-8(11-6)13-3-1-2-4-13/h5H,1-4H2,(H2,10,11,12)
• InChIKey: HRPXQWIBWJPBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• Synonyms: 6-chloro-2-(1-pyrrolidinyl)-4-pyrimidinamine

Database IDs

• CAS Number: 3289-39-2
• MDL Number: MFCD09864529

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7304958
• LogD (pH = 7.4): 1.8306732
• Log P: 1.8321162
• Molar Refractivity: 55.5179 cm^3
• Polarizability: 19.434484 Å^3
• Polar Surface Area: 55.04 Å^2