methyl 4-[[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: methyl 4-[[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 4-[[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-[4-(3-chlorophenyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-[4-(3-chlorophenyl)piperazino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C22H21ClN6O4 MolecularWeight: 468.89294

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C4=CC(=CC=C4)Cl

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C22H21ClN6O4/c1-33-22(30)15-5-7-17(8-6-15)26-20-19(29(31)32)21(25-14-24-20)28-11-9-27(10-12-28)18-4-2-3-16(23)13-18/h2-8,13-14H,9-12H2,1H3,(H,24,25,26)