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

• ChemBase ID: 803611
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: C(N)c1cnc(nc1)n1cncc1
• Canonical SMILES: NCc1cnc(nc1)n1cncc1
• InChI: InChI=1S/C8H9N5/c9-3-7-4-11-8(12-5-7)13-2-1-10-6-13/h1-2,4-6H,3,9H2
• InChIKey: SHCHSEJPHVXNIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-1-yl)pyrimidin-5-yl]methanamine
• IUPAC Traditional name: [2-(imidazol-1-yl)pyrimidin-5-yl]methanamine
• Synonyms: 1-[2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-5-YL]METHANAMINE

Database IDs

• CAS Number: 944905-23-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6725047
• LogD (pH = 7.4): -1.9535058
• Log P: -0.3825456
• Molar Refractivity: 59.0901 cm^3
• Polarizability: 18.33157 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%