ethyl 4-[2-[4-(4-butanoyl-3-methyl-piperazin-1-yl)-6-chloranyl-pyrimidin-2-yl]sulfanylethanoyl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[2-[4-(4-butanoyl-3-methyl-piperazin-1-yl)-6-chloranyl-pyrimidin-2-yl]sulfanylethanoyl]piperazine-1-carboxylate Openeye Name: ethyl 4-[2-[4-(4-butanoyl-3-methyl-piperazin-1-yl)-6-chloro-pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate CAS Name: 4-[2-[[4-chloro-6-[3-methyl-4-(1-oxobutyl)-1-piperazinyl]-2-pyrimidinyl]thio]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate Traditional Name: 4-[2-[[4-(4-butyryl-3-methyl-piperazino)-6-chloro-pyrimidin-2-yl]thio]acetyl]piperazine-1-carboxylic acid ethyl ester Formula: C22H33ClN6O4S MolecularWeight: 513.05322

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)N1CCN(CC1C)C2=CC(=NC(=N2)SCC(=O)N3CCN(CC3)C(=O)OCC)Cl

Isomeric SMILES

CCCC(=O)N1CCN(CC1C)C2=CC(=NC(=N2)SCC(=O)N3CCN(CC3)C(=O)OCC)Cl

InChI

InChI=1S/C22H33ClN6O4S/c1-4-6-19(30)29-12-11-28(14-16(29)3)18-13-17(23)24-21(25-18)34-15-20(31)26-7-9-27(10-8-26)22(32)33-5-2/h13,16H,4-12,14-15H2,1-3H3