4-(azepan-1-yl)-6-fluoropyrimidin-2-amine

• ChemBase ID: 95819
• Molecular Formular: C10H15FN4
• Molecular Mass: 210.2513032
• Monoisotopic Mass: 210.12807472
• SMILES: n1c(nc(cc1N1CCCCCC1)F)N
• Canonical SMILES: Fc1cc(nc(n1)N)N1CCCCCC1
• InChI: InChI=1S/C10H15FN4/c11-8-7-9(14-10(12)13-8)15-5-3-1-2-4-6-15/h7H,1-6H2,(H2,12,13,14)
• InChIKey: DLLBXAJJFSSIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-6-fluoropyrimidin-2-amine
• IUPAC Traditional name: 4-(azepan-1-yl)-6-fluoropyrimidin-2-amine
• Synonyms: 4-azepan-1-yl-6-fluoropyrimidin-2-amine

Database IDs

• MDL Number: MFCD00219495
• PubChem SID: 162082468
• PubChem CID: 676798

CALCULATED PROPERTIES

• Acid pKa: 16.037497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2214408
• LogD (pH = 7.4): 2.4302099
• Log P: 2.4336643
• Molar Refractivity: 60.0849 cm^3
• Polarizability: 20.841537 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true