[2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-4-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-4-nitro-benzoate Openeye Name: [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-keto-2-[4-(2-pyrimidyl)piperazino]ethyl] ester Formula: C18H19N5O5 MolecularWeight: 385.37396

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)OCC(=O)N2CCN(CC2)C3=NC=CC=N3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)OCC(=O)N2CCN(CC2)C3=NC=CC=N3)[N+](=O)[O-]

InChI

InChI=1S/C18H19N5O5/c1-13-11-14(3-4-15(13)23(26)27)17(25)28-12-16(24)21-7-9-22(10-8-21)18-19-5-2-6-20-18/h2-6,11H,7-10,12H2,1H3