tert-butyl 2-cyano-5-[2-methylsulfanyl-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxy-benzoate

Systemtic Name: tert-butyl 2-cyano-5-[2-methylsulfanyl-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxy-benzoate Openeye Name: tert-butyl 5-[6-(benzylamino)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-2-cyano-benzoate CAS Name: 2-cyano-5-[[2-(methylthio)-5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]oxy]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 5-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-2-cyanobenzoate Traditional Name: 5-[6-(benzylamino)-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-2-cyano-benzoic acid tert-butyl ester Formula: C24H23N5O5S MolecularWeight: 493.53492

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=C(C=CC(=C1)OC2=NC(=NC(=C2[N+](=O)[O-])NCC3=CC=CC=C3)SC)C#N

Isomeric SMILES

CC(C)(C)OC(=O)C1=C(C=CC(=C1)OC2=NC(=NC(=C2[N+](=O)[O-])NCC3=CC=CC=C3)SC)C#N

InChI

InChI=1S/C24H23N5O5S/c1-24(2,3)34-22(30)18-12-17(11-10-16(18)13-25)33-21-19(29(31)32)20(27-23(28-21)35-4)26-14-15-8-6-5-7-9-15/h5-12H,14H2,1-4H3,(H,26,27,28)