[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

Systemtic Name: [4-(3-methylbutylsulfanyl)-3-nitro-phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone Openeye Name: (4-isopentylsulfanyl-3-nitro-phenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone CAS Name: [4-(3-methylbutylthio)-3-nitrophenyl]-[4-(2-pyrimidinyl)-1-piperazinyl]methanone IUPAC Name: [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone Traditional Name: [4-(isoamylthio)-3-nitro-phenyl]-[4-(2-pyrimidyl)piperazino]methanone Formula: C20H25N5O3S MolecularWeight: 415.5092

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=NC=CC=N3)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=NC=CC=N3)[N+](=O)[O-]

InChI

InChI=1S/C20H25N5O3S/c1-15(2)6-13-29-18-5-4-16(14-17(18)25(27)28)19(26)23-9-11-24(12-10-23)20-21-7-3-8-22-20/h3-5,7-8,14-15H,6,9-13H2,1-2H3