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

Systemtic Name: 2-methylpropyl 4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-[4-(4-fluorophenyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-[4-(4-fluorophenyl)piperazino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C25H27FN6O4 MolecularWeight: 494.518083

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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=C(C=C4)F

Isomeric SMILES

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

InChI

InChI=1S/C25H27FN6O4/c1-17(2)15-36-25(33)18-3-7-20(8-4-18)29-23-22(32(34)35)24(28-16-27-23)31-13-11-30(12-14-31)21-9-5-19(26)6-10-21/h3-10,16-17H,11-15H2,1-2H3,(H,27,28,29)