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

Systemtic Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [3-[[2-(methylthio)-6-phenyl-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [3-[[2-(methylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C26H23N5O4S MolecularWeight: 501.55692

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C=C(C=C1)C(=O)OC2=CC=CC(=C2)NC3=NC(=NC(=C3)C4=CC=CC=C4)SC)[N+](=O)[O-]

Isomeric SMILES

CN(C)C1=C(C=C(C=C1)C(=O)OC2=CC=CC(=C2)NC3=NC(=NC(=C3)C4=CC=CC=C4)SC)[N+](=O)[O-]

InChI

InChI=1S/C26H23N5O4S/c1-30(2)22-13-12-18(14-23(22)31(33)34)25(32)35-20-11-7-10-19(15-20)27-24-16-21(28-26(29-24)36-3)17-8-5-4-6-9-17/h4-16H,1-3H3,(H,27,28,29)