4-(dimethylamino)-3-[2-methylsulfanyl-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxy-benzenecarbonitrile

Systemtic Name: 4-(dimethylamino)-3-[2-methylsulfanyl-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxy-benzenecarbonitrile Openeye Name: 3-[6-(benzylamino)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile CAS Name: 4-(dimethylamino)-3-[[2-(methylthio)-5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]oxy]benzonitrile IUPAC Name: 3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile Traditional Name: 3-[6-(benzylamino)-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile Formula: C21H20N6O3S MolecularWeight: 436.4869

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C=C(C=C1)C#N)OC2=NC(=NC(=C2[N+](=O)[O-])NCC3=CC=CC=C3)SC

Isomeric SMILES

CN(C)C1=C(C=C(C=C1)C#N)OC2=NC(=NC(=C2[N+](=O)[O-])NCC3=CC=CC=C3)SC

InChI

InChI=1S/C21H20N6O3S/c1-26(2)16-10-9-15(12-22)11-17(16)30-20-18(27(28)29)19(24-21(25-20)31-3)23-13-14-7-5-4-6-8-14/h4-11H,13H2,1-3H3,(H,23,24,25)