1-methyl-2-[(E)-2-(thiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine

• ChemBase ID: 129189
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: CN1CCCN=C1/C=C/c1cccs1
• Canonical SMILES: CN1CCCN=C1/C=C/c1cccs1
• InChI: InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+
• InChIKey: YSAUAVHXTIETRK-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[(E)-2-(thiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine
• IUPAC Traditional name: pyrantel
• Synonyms: Pyrantel

Database IDs

• CAS Number: 15686-83-6
• PubChem SID: 162223486
• PubChem CID: 708857
• ATC CODE: QP52AF02; P02CC01
• KEGG ID: D08451
• MeSH Name: Pyrantel
• Wikipedia Title: Pyrantel

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.45122287
• LogD (pH = 7.4): -0.40053108
• Log P: 1.9635495
• Molar Refractivity: 61.8136 cm^3
• Polarizability: 22.833937 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true