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

Systemtic Name: 2-methylpropyl 4-[[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 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 2-methylpropyl ester IUPAC Name: 2-methylpropyl 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 isobutyl ester Formula: C25H27ClN6O4 MolecularWeight: 510.97268

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H27ClN6O4/c1-17(2)15-36-25(33)18-6-8-20(9-7-18)29-23-22(32(34)35)24(28-16-27-23)31-12-10-30(11-13-31)21-5-3-4-19(26)14-21/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,27,28,29)