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

• ChemBase ID: 62332
• Molecular Formular: C8H14Cl2N4
• Molecular Mass: 237.12956
• Monoisotopic Mass: 236.05955183
• SMILES: n1c(nccc1C1NCCC1)N.Cl.Cl
• Canonical SMILES: Nc1nccc(n1)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C8H12N4.2ClH/c9-8-11-5-3-7(12-8)6-2-1-4-10-6;;/h3,5-6,10H,1-2,4H2,(H2,9,11,12);2*1H
• InChIKey: ONSJKNITFBGNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20278340
• PubChem SID: 162028071
• PubChem CID: 71298672

CALCULATED PROPERTIES

• Acid pKa: 16.476042
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.960357
• LogD (pH = 7.4): -1.6537112
• Log P: 0.15717
• Molar Refractivity: 47.3808 cm^3
• Polarizability: 17.838455 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false