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

Systemtic Name: 2-(dimethylamino)-4-[2-methylsulfonyl-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxy-benzenecarbonitrile Openeye Name: 4-[6-(benzylamino)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]oxy-2-(dimethylamino)benzonitrile CAS Name: 2-(dimethylamino)-4-[[2-methylsulfonyl-5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]oxy]benzonitrile IUPAC Name: 4-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-2-(dimethylamino)benzonitrile Traditional Name: 4-[6-(benzylamino)-2-mesyl-5-nitro-pyrimidin-4-yl]oxy-2-(dimethylamino)benzonitrile Formula: C21H20N6O5S MolecularWeight: 468.4857

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20N6O5S/c1-26(2)17-11-16(10-9-15(17)12-22)32-20-18(27(28)29)19(24-21(25-20)33(3,30)31)23-13-14-7-5-4-6-8-14/h4-11H,13H2,1-3H3,(H,23,24,25)