5-fluoro-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 10879
• Molecular Formular: C9H13FN4
• Molecular Mass: 196.2247232
• Monoisotopic Mass: 196.11242466
• SMILES: n1c(ncc(c1N)F)N1CCCCC1
• Canonical SMILES: Fc1cnc(nc1N)N1CCCCC1
• InChI: InChI=1S/C9H13FN4/c10-7-6-12-9(13-8(7)11)14-4-2-1-3-5-14/h6H,1-5H2,(H2,11,12,13)
• InChIKey: KAQNJNCWGVBSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 5-fluoro-2-(piperidin-1-yl)pyrimidin-4-amine
• Synonyms: 5-Fluoro-2-piperidin-1-yl-pyrimidin-4-ylamine

Database IDs

• CAS Number: 247225-85-0
• MDL Number: MFCD01140299
• PubChem SID: 160974186
• PubChem CID: 745185

CALCULATED PROPERTIES

• Acid pKa: 17.640789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4057859
• LogD (pH = 7.4): 1.59213
• Log P: 1.595165
• Molar Refractivity: 54.4692 cm^3
• Polarizability: 19.01963 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false