[4-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [4-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [4-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [4-[[6-methyl-2-(methylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [4-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [4-[[6-methyl-2-(methylthio)pyrimidin-4-yl]amino]phenyl] ester Formula: C23H23N5O4S MolecularWeight: 465.52482

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SC)NC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=NC(=N1)SC)NC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-]

InChI

InChI=1S/C23H23N5O4S/c1-15-13-21(26-23(24-15)33-2)25-17-6-8-18(9-7-17)32-22(29)16-5-10-19(20(14-16)28(30)31)27-11-3-4-12-27/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25,26)