1-(2-dimethylaminoethyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-1-ium-4-one

Systemtic Name: 1-(2-dimethylaminoethyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-1-ium-4-one Openeye Name: 1-(2-dimethylaminoethyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-1-ium-4-one CAS Name: 1-(2-dimethylaminoethyl)-2-[(4-fluorophenyl)methylthio]-1-methyl-5-[(1-methyl-4-pyrazolyl)methyl]-4-pyrimidin-1-iumone IUPAC Name: 1-(2-dimethylaminoethyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-1-ium-4-one Traditional Name: 1-(2-dimethylaminoethyl)-2-[(4-fluorobenzyl)thio]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-1-ium-4-one Formula: C21H27FN5OS+ MolecularWeight: 416.535383

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C=N1)CC2=C[N+](C(=NC2=O)SCC3=CC=C(C=C3)F)(C)CCN(C)C

Isomeric SMILES

CN1C=C(C=N1)CC2=C[N+](C(=NC2=O)SCC3=CC=C(C=C3)F)(C)CCN(C)C

InChI

InChI=1S/C21H27FN5OS/c1-25(2)9-10-27(4)14-18(11-17-12-23-26(3)13-17)20(28)24-21(27)29-15-16-5-7-19(22)8-6-16/h5-8,12-14H,9-11,15H2,1-4H3/q+1