tert-butyl 3-[4-(4-cyano-3-nitro-phenoxy)-5-nitro-6-[(phenylmethyl)amino]pyrimidin-2-yl]oxybenzoate

Systemtic Name: tert-butyl 3-[4-(4-cyano-3-nitro-phenoxy)-5-nitro-6-[(phenylmethyl)amino]pyrimidin-2-yl]oxybenzoate Openeye Name: tert-butyl 3-[4-(benzylamino)-6-(4-cyano-3-nitro-phenoxy)-5-nitro-pyrimidin-2-yl]oxybenzoate CAS Name: 3-[[4-(4-cyano-3-nitrophenoxy)-5-nitro-6-[(phenylmethyl)amino]-2-pyrimidinyl]oxy]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[4-(benzylamino)-6-(4-cyano-3-nitrophenoxy)-5-nitropyrimidin-2-yl]oxybenzoate Traditional Name: 3-[4-(benzylamino)-6-(4-cyano-3-nitro-phenoxy)-5-nitro-pyrimidin-2-yl]oxybenzoic acid tert-butyl ester Formula: C29H24N6O8 MolecularWeight: 584.53626

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=CC(=CC=C1)OC2=NC(=C(C(=N2)OC3=CC(=C(C=C3)C#N)[N+](=O)[O-])[N+](=O)[O-])NCC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)OC(=O)C1=CC(=CC=C1)OC2=NC(=C(C(=N2)OC3=CC(=C(C=C3)C#N)[N+](=O)[O-])[N+](=O)[O-])NCC4=CC=CC=C4

InChI

InChI=1S/C29H24N6O8/c1-29(2,3)43-27(36)19-10-7-11-21(14-19)42-28-32-25(31-17-18-8-5-4-6-9-18)24(35(39)40)26(33-28)41-22-13-12-20(16-30)23(15-22)34(37)38/h4-15H,17H2,1-3H3,(H,31,32,33)