2-[(4-fluorophenyl)methylsulfanyl]-6-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]pyrimidin-4-olate

Systemtic Name: 2-[(4-fluorophenyl)methylsulfanyl]-6-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]pyrimidin-4-olate Openeye Name: 2-[(4-fluorophenyl)methylsulfanyl]-6-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]pyrimidin-4-olate CAS Name: 2-[(4-fluorophenyl)methylthio]-6-[2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl]-4-pyrimidinolate IUPAC Name: 2-[(4-fluorophenyl)methylsulfanyl]-6-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]pyrimidin-4-olate Traditional Name: 2-[(4-fluorobenzyl)thio]-6-[2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl]pyrimidin-4-olate Formula: C22H22FN5O2S MolecularWeight: 439.505783

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CC3=CC(=NC(=N3)SCC4=CC=C(C=C4)F)[O-]

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CC3=CC(=NC(=N3)SCC4=CC=C(C=C4)F)[O-]

InChI

InChI=1S/C22H22FN5O2S/c23-17-6-4-16(5-7-17)15-31-22-25-18(13-20(29)26-22)14-21(30)28-11-9-27(10-12-28)19-3-1-2-8-24-19/h1-8,13H,9-12,14-15H2,(H,25,26,29)