4-(pyrrolidin-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine hydrochloride

• ChemBase ID: 62328
• Molecular Formular: C9H12ClF3N4
• Molecular Mass: 268.6665896
• Monoisotopic Mass: 268.07025874
• SMILES: C(c1nc(nc(c1)C1NCCC1)N)(F)(F)F.Cl
• Canonical SMILES: Nc1nc(cc(n1)C(F)(F)F)C1CCCN1.Cl
• InChI: InChI=1S/C9H11F3N4.ClH/c10-9(11,12)7-4-6(15-8(13)16-7)5-2-1-3-14-5;/h4-5,14H,1-3H2,(H2,13,15,16);1H
• InChIKey: QHXFDJRETODVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine hydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine hydrochloride
• Synonyms: 4-Pyrrolidin-2-yl-6-trifluoromethyl-pyrimidin-2-ylamine hydrochloride

Database IDs

• MDL Number: MFCD21605919
• PubChem SID: 162028067
• PubChem CID: 71298668

CALCULATED PROPERTIES

• Acid pKa: 16.000692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6482375
• LogD (pH = 7.4): -0.22994544
• Log P: 1.4208688
• Molar Refractivity: 52.9825 cm^3
• Polarizability: 19.095934 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false