[4-(pyrrolidin-1-yl)pyrimidin-2-yl]methanaminium

• ChemBase ID: 803828
• Molecular Formular: C9H15N4+
• Molecular Mass: 179.2422
• Monoisotopic Mass: 179.1296715
• SMILES: N1(CCCC1)c1ccnc(n1)C[NH3+]
• Canonical SMILES: [NH3+]Cc1nccc(n1)N1CCCC1
• InChI: InChI=1S/C9H14N4/c10-7-8-11-4-3-9(12-8)13-5-1-2-6-13/h3-4H,1-2,5-7,10H2/p+1
• InChIKey: YKNGOCJDSUJTHS-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrrolidin-1-yl)pyrimidin-2-yl]methanaminium
• IUPAC Traditional name: [4-(pyrrolidin-1-yl)pyrimidin-2-yl]methanaminium
• Synonyms: 1-[2-(AMMONIOMETHYL)PYRIMIDIN-4-YL]PYRROLIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3347325
• LogD (pH = 7.4): 0.35785463
• Log P: 0.84908235
• Molar Refractivity: 64.2823 cm^3
• Polarizability: 19.61065 Å^3
• Polar Surface Area: 56.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%