5-(1H-imidazol-1-yl)pyrimidine

• ChemBase ID: 235415
• Molecular Formular: C7H6N4
• Molecular Mass: 146.14934
• Monoisotopic Mass: 146.05924621
• SMILES: n1(cncc1)c1cncnc1
• Canonical SMILES: c1ncc(cn1)n1cncc1
• InChI: InChI=1S/C7H6N4/c1-2-11(6-8-1)7-3-9-5-10-4-7/h1-6H
• InChIKey: CMFLBNYJJCTWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-1-yl)pyrimidine
• IUPAC Traditional name: 5-(imidazol-1-yl)pyrimidine
• Synonyms: 5-(1H-imidazol-1-yl)pyrimidine

Database IDs

• MDL Number: MFCD22056416
• PubChem SID: 164291325
• PubChem CID: 67500646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5050822
• LogD (pH = 7.4): -0.9084025
• Log P: -0.8723
• Molar Refractivity: 50.6707 cm^3
• Polarizability: 15.630463 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.25

Product Information

• Purity: 95%