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

Systemtic Name: tert-butyl 3-[2-(5-cyano-2-ethoxy-phenoxy)-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxybenzoate Openeye Name: tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxy-phenoxy)-5-nitro-pyrimidin-4-yl]oxybenzoate CAS Name: 3-[[2-(5-cyano-2-ethoxyphenoxy)-5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]oxy]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate Traditional Name: 3-[6-(benzylamino)-2-(5-cyano-2-ethoxy-phenoxy)-5-nitro-pyrimidin-4-yl]oxybenzoic acid tert-butyl ester Formula: C31H29N5O7 MolecularWeight: 583.59126

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C#N)OC2=NC(=C(C(=N2)OC3=CC=CC(=C3)C(=O)OC(C)(C)C)[N+](=O)[O-])NCC4=CC=CC=C4

Isomeric SMILES

CCOC1=C(C=C(C=C1)C#N)OC2=NC(=C(C(=N2)OC3=CC=CC(=C3)C(=O)OC(C)(C)C)[N+](=O)[O-])NCC4=CC=CC=C4

InChI

InChI=1S/C31H29N5O7/c1-5-40-24-15-14-21(18-32)16-25(24)42-30-34-27(33-19-20-10-7-6-8-11-20)26(36(38)39)28(35-30)41-23-13-9-12-22(17-23)29(37)43-31(2,3)4/h6-17H,5,19H2,1-4H3,(H,33,34,35)