4-[4-(pyrrolidin-3-yl)pyrimidin-5-yl]pyridin-2-amine hydrochloride

• ChemBase ID: 62274
• Molecular Formular: C13H16ClN5
• Molecular Mass: 277.75264
• Monoisotopic Mass: 277.10942322
• SMILES: c1(c(ncnc1)C1CNCC1)c1cc(ncc1)N.Cl
• Canonical SMILES: Nc1nccc(c1)c1cncnc1C1CNCC1.Cl
• InChI: InChI=1S/C13H15N5.ClH/c14-12-5-9(2-4-17-12)11-7-16-8-18-13(11)10-1-3-15-6-10;/h2,4-5,7-8,10,15H,1,3,6H2,(H2,14,17);1H
• InChIKey: COPWKSBJOFXJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyrrolidin-3-yl)pyrimidin-5-yl]pyridin-2-amine hydrochloride
• IUPAC Traditional name: 4-[4-(pyrrolidin-3-yl)pyrimidin-5-yl]pyridin-2-amine hydrochloride
• Synonyms: 4-(4-Pyrrolidin-3-yl-pyrimidin-5-yl)-pyridin-2-ylamine hydrochloride

Database IDs

• MDL Number: MFCD21605885
• PubChem SID: 162028013
• PubChem CID: 71298634

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6886554
• LogD (pH = 7.4): -2.8237598
• Log P: 0.19110683
• Molar Refractivity: 70.9836 cm^3
• Polarizability: 27.831379 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false