2-[4-(1H-imidazol-1-yl)pyrimidin-2-yl]ethan-1-amine

• ChemBase ID: 803854
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: C(Cc1nc(ccn1)n1cncc1)N
• Canonical SMILES: NCCc1nccc(n1)n1cncc1
• InChI: InChI=1S/C9H11N5/c10-3-1-8-12-4-2-9(13-8)14-6-5-11-7-14/h2,4-7H,1,3,10H2
• InChIKey: QGZCQYZIMYCVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-1-yl)pyrimidin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(imidazol-1-yl)pyrimidin-2-yl]ethanamine
• Synonyms: 2-[4-(1H-IMIDAZOL-1-YL)PYRIMIDIN-2-YL]ETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5055664
• LogD (pH = 7.4): -1.8475775
• Log P: 0.16375843
• Molar Refractivity: 63.6677 cm^3
• Polarizability: 20.087282 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%