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

Systemtic Name: 6-[(4-chlorophenyl)sulfanylmethyl]-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]-1H-pyrimidin-4-one Openeye Name: 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-4-one CAS Name: 6-[[(4-chlorophenyl)thio]methyl]-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]-1H-pyrimidin-4-one IUPAC Name: 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-4-one Traditional Name: 2-(4-benzylpiperazin-4-ium-1-yl)-6-[[(4-chlorophenyl)thio]methyl]-1H-pyrimidin-4-one Formula: C22H24ClN4OS+ MolecularWeight: 427.97016

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=NC(=O)C=C(N3)CSC4=CC=C(C=C4)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=NC(=O)C=C(N3)CSC4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H23ClN4OS/c23-18-6-8-20(9-7-18)29-16-19-14-21(28)25-22(24-19)27-12-10-26(11-13-27)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2,(H,24,25,28)/p+1