2-[4-(phenylmethyl)piperazin-4-ium-1-yl]-6-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-4-one

Systemtic Name: 2-[4-(phenylmethyl)piperazin-4-ium-1-yl]-6-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-4-one Openeye Name: 2-(4-benzylpiperazin-4-ium-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-4-one CAS Name: 2-[4-(phenylmethyl)-1-piperazin-4-iumyl]-6-[(2-pyrimidinylthio)methyl]-1H-pyrimidin-4-one IUPAC Name: 2-(4-benzylpiperazin-4-ium-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-4-one Traditional Name: 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2-pyrimidylthio)methyl]-1H-pyrimidin-4-one Formula: C20H23N6OS+ MolecularWeight: 395.50122

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=NC(=O)C=C(N3)CSC4=NC=CC=N4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=NC(=O)C=C(N3)CSC4=NC=CC=N4

InChI

InChI=1S/C20H22N6OS/c27-18-13-17(15-28-20-21-7-4-8-22-20)23-19(24-18)26-11-9-25(10-12-26)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,23,24,27)/p+1