N-(pyridin-2-yl)-4-(pyrrolidin-2-yl)pyrimidin-2-amine dihydrochloride

• ChemBase ID: 62995
• Molecular Formular: C13H17Cl2N5
• Molecular Mass: 314.21358
• Monoisotopic Mass: 313.08610093
• SMILES: c1(nc(C2NCCC2)ccn1)Nc1ncccc1.Cl.Cl
• Canonical SMILES: C1CNC(C1)c1ccnc(n1)Nc1ccccn1.Cl.Cl
• InChI: InChI=1S/C13H15N5.2ClH/c1-2-7-15-12(5-1)18-13-16-9-6-11(17-13)10-4-3-8-14-10;;/h1-2,5-7,9-10,14H,3-4,8H2,(H,15,16,17,18);2*1H
• InChIKey: JKUKVKZISJEFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-yl)-4-(pyrrolidin-2-yl)pyrimidin-2-amine dihydrochloride
• IUPAC Traditional name: N-(pyridin-2-yl)-4-(pyrrolidin-2-yl)pyrimidin-2-amine dihydrochloride
• Synonyms: Pyridin-2-yl-(4-pyrrolidin-2-yl-pyrimidin-2-yl)-amine dihydrochloride

Database IDs

• MDL Number: MFCD21606235
• PubChem SID: 162028734
• PubChem CID: 71298954

CALCULATED PROPERTIES

• Acid pKa: 10.007515
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3685061
• LogD (pH = 7.4): 0.027566008
• Log P: 1.4211886
• Molar Refractivity: 69.3232 cm^3
• Polarizability: 26.5303 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false