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

Systemtic Name: 4-ethoxy-3-[2-methylsulfonyl-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxy-benzenecarbonitrile Openeye Name: 3-[6-(benzylamino)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]oxy-4-ethoxy-benzonitrile CAS Name: 4-ethoxy-3-[[2-methylsulfonyl-5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]oxy]benzonitrile IUPAC Name: 3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile Traditional Name: 3-[6-(benzylamino)-2-mesyl-5-nitro-pyrimidin-4-yl]oxy-4-ethoxy-benzonitrile Formula: C21H19N5O6S MolecularWeight: 469.47046

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C#N)OC2=NC(=NC(=C2[N+](=O)[O-])NCC3=CC=CC=C3)S(=O)(=O)C

Isomeric SMILES

CCOC1=C(C=C(C=C1)C#N)OC2=NC(=NC(=C2[N+](=O)[O-])NCC3=CC=CC=C3)S(=O)(=O)C

InChI

InChI=1S/C21H19N5O6S/c1-3-31-16-10-9-15(12-22)11-17(16)32-20-18(26(27)28)19(24-21(25-20)33(2,29)30)23-13-14-7-5-4-6-8-14/h4-11H,3,13H2,1-2H3,(H,23,24,25)