[3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 4-morpholin-4-yl-3-nitro-benzoate

Systemtic Name: [3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [3-[(2-benzylsulfanyl-6-methyl-pyrimidin-4-yl)amino]phenyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [3-[[6-methyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [3-[[2-(benzylthio)-6-methyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C29H27N5O5S MolecularWeight: 557.62018

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=CC=C2)NC3=CC(=CC=C3)OC(=O)C4=CC(=C(C=C4)N5CCOCC5)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC=C2)NC3=CC(=CC=C3)OC(=O)C4=CC(=C(C=C4)N5CCOCC5)[N+](=O)[O-]

InChI

InChI=1S/C29H27N5O5S/c1-20-16-27(32-29(30-20)40-19-21-6-3-2-4-7-21)31-23-8-5-9-24(18-23)39-28(35)22-10-11-25(26(17-22)34(36)37)33-12-14-38-15-13-33/h2-11,16-18H,12-15,19H2,1H3,(H,30,31,32)