6-[2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(phenylmethylsulfanyl)pyrimidin-4-olate

Systemtic Name: 6-[2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(phenylmethylsulfanyl)pyrimidin-4-olate Openeye Name: 2-benzylsulfanyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidin-4-olate CAS Name: 6-[2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl]-2-(phenylmethylthio)-4-pyrimidinolate IUPAC Name: 2-benzylsulfanyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidin-4-olate Traditional Name: 2-(benzylthio)-6-[2-keto-2-[4-(2-pyrimidyl)piperazino]ethyl]pyrimidin-4-olate Formula: C21H21N6O2S- MolecularWeight: 421.49544

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=NC=CC=N2)C(=O)CC3=CC(=NC(=N3)SCC4=CC=CC=C4)[O-]

Isomeric SMILES

C1CN(CCN1C2=NC=CC=N2)C(=O)CC3=CC(=NC(=N3)SCC4=CC=CC=C4)[O-]

InChI

InChI=1S/C21H22N6O2S/c28-18-13-17(24-21(25-18)30-15-16-5-2-1-3-6-16)14-19(29)26-9-11-27(12-10-26)20-22-7-4-8-23-20/h1-8,13H,9-12,14-15H2,(H,24,25,28)/p-1