1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propan-1-one

Systemtic Name: 1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propan-1-one Openeye Name: 1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propan-1-one CAS Name: 1-[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]-3-[4,6-dimethyl-2-(methylthio)-5-pyrimidinyl]-1-propanone IUPAC Name: 1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one Traditional Name: 1-[4-(3-chlorobenzyl)piperazin-4-ium-1-yl]-3-[4,6-dimethyl-2-(methylthio)pyrimidin-5-yl]propan-1-one Formula: C21H28ClN4OS+ MolecularWeight: 419.99122

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SC)C)CCC(=O)N2CC[NH+](CC2)CC3=CC(=CC=C3)Cl

Isomeric SMILES

CC1=C(C(=NC(=N1)SC)C)CCC(=O)N2CC[NH+](CC2)CC3=CC(=CC=C3)Cl

InChI

InChI=1S/C21H27ClN4OS/c1-15-19(16(2)24-21(23-15)28-3)7-8-20(27)26-11-9-25(10-12-26)14-17-5-4-6-18(22)13-17/h4-6,13H,7-12,14H2,1-3H3/p+1