2-chloro-N-cyclopentyl-5-fluoropyrimidin-4-amine

• ChemBase ID: 71981
• Molecular Formular: C9H11ClFN3
• Molecular Mass: 215.6551432
• Monoisotopic Mass: 215.06255327
• SMILES: c1nc(nc(c1F)NC1CCCC1)Cl
• Canonical SMILES: Fc1cnc(nc1NC1CCCC1)Cl
• InChI: InChI=1S/C9H11ClFN3/c10-9-12-5-7(11)8(14-9)13-6-3-1-2-4-6/h5-6H,1-4H2,(H,12,13,14)
• InChIKey: HZWNTIIEAVMVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopentyl-5-fluoropyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N-cyclopentyl-5-fluoropyrimidin-4-amine
• Synonyms: 2-Chloro-N-cyclopentyl-5-fluoropyrimidin-4-amine

Database IDs

• PubChem SID: 162104143
• PubChem CID: 56763783

CALCULATED PROPERTIES

• Acid pKa: 15.580865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5229127
• LogD (pH = 7.4): 2.5229251
• Log P: 2.5229254
• Molar Refractivity: 55.3578 cm^3
• Polarizability: 19.917734 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT