2-[2-(1H-imidazol-1-yl)pyrimidin-5-yl]ethan-1-amine

• ChemBase ID: 803875
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: C(Cc1cnc(nc1)n1cncc1)N
• Canonical SMILES: NCCc1cnc(nc1)n1cncc1
• InChI: InChI=1S/C9H11N5/c10-2-1-8-5-12-9(13-6-8)14-4-3-11-7-14/h3-7H,1-2,10H2
• InChIKey: LCLWHRBHKUTAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-1-yl)pyrimidin-5-yl]ethan-1-amine
• IUPAC Traditional name: 2-[2-(imidazol-1-yl)pyrimidin-5-yl]ethanamine
• Synonyms: 2-[2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-5-YL]ETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4977794
• LogD (pH = 7.4): -2.337875
• Log P: -0.093884386
• Molar Refractivity: 63.8451 cm^3
• Polarizability: 20.095076 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%