ethyl 4-[[3-(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonyloxyphenyl]amino]-2-(phenylmethylsulfanyl)pyrimidine-5-carboxylate

Systemtic Name: ethyl 4-[[3-(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonyloxyphenyl]amino]-2-(phenylmethylsulfanyl)pyrimidine-5-carboxylate Openeye Name: ethyl 2-benzylsulfanyl-4-[3-(3-nitro-4-pyrrolidin-1-yl-benzoyl)oxyanilino]pyrimidine-5-carboxylate CAS Name: 4-[3-[[3-nitro-4-(1-pyrrolidinyl)phenyl]-oxomethoxy]anilino]-2-(phenylmethylthio)-5-pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 2-benzylsulfanyl-4-[3-(3-nitro-4-pyrrolidin-1-ylbenzoyl)oxyanilino]pyrimidine-5-carboxylate Traditional Name: 2-(benzylthio)-4-[3-(3-nitro-4-pyrrolidino-benzoyl)oxyanilino]pyrimidine-5-carboxylic acid ethyl ester Formula: C31H29N5O6S MolecularWeight: 599.65686

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(N=C1NC2=CC(=CC=C2)OC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])SCC5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1=CN=C(N=C1NC2=CC(=CC=C2)OC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])SCC5=CC=CC=C5

InChI

InChI=1S/C31H29N5O6S/c1-2-41-30(38)25-19-32-31(43-20-21-9-4-3-5-10-21)34-28(25)33-23-11-8-12-24(18-23)42-29(37)22-13-14-26(27(17-22)36(39)40)35-15-6-7-16-35/h3-5,8-14,17-19H,2,6-7,15-16,20H2,1H3,(H,32,33,34)