4-(azetidin-3-yl)pyrimidin-2-amine; tris(trifluoroacetic acid)

• ChemBase ID: 62335
• Molecular Formular: C13H13F9N4O6
• Molecular Mass: 492.2511488
• Monoisotopic Mass: 492.06913814
• SMILES: n1c(nccc1C1CNC1)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Nc1nccc(n1)C1CNC1
• InChI: InChI=1S/C7H10N4.3C2HF3O2/c8-7-10-2-1-6(11-7)5-3-9-4-5;3*3-2(4,5)1(6)7/h1-2,5,9H,3-4H2,(H2,8,10,11);3*(H,6,7)
• InChIKey: TZZFRENXVUBVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azetidin-3-yl)pyrimidin-2-amine; tris(trifluoroacetic acid)
• IUPAC Traditional name: 4-(azetidin-3-yl)pyrimidin-2-amine; tris(trifluoroacetic acid)
• Synonyms: 4-Azetidin-3-yl-pyrimidin-2-ylamine tris(trifluoroacetic acid salt)

Database IDs

• MDL Number: MFCD21605925
• PubChem SID: 162028074
• PubChem CID: 71298675

CALCULATED PROPERTIES

• Acid pKa: 16.704927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.638165
• LogD (pH = 7.4): -2.630834
• Log P: -0.44277883
• Molar Refractivity: 42.8818 cm^3
• Polarizability: 15.924535 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false