2-tert-butylimidazo[1,2-a]pyrimidine

• ChemBase ID: 75708
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c2n(cc1C(C)(C)C)cccn2
• Canonical SMILES: CC(c1cn2c(n1)nccc2)(C)C
• InChI: InChI=1S/C10H13N3/c1-10(2,3)8-7-13-6-4-5-11-9(13)12-8/h4-7H,1-3H3
• InChIKey: QCKNMBVCXLZFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylimidazo[1,2-a]pyrimidine
• IUPAC Traditional name: 2-tert-butylimidazo[1,2-a]pyrimidine
• Synonyms: 2-tert-Butylimidazo[1,2-a]pyrimidine

Database IDs

• MDL Number: MFCD06660405
• PubChem SID: 162040626
• PubChem CID: 7141922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7355247
• LogD (pH = 7.4): 1.7381676
• Log P: 1.7382015
• Molar Refractivity: 53.0835 cm^3
• Polarizability: 19.693417 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant