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

Systemtic Name: 4-methoxy-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-methoxy-benzonitrile CAS Name: 4-methoxy-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-methoxybenzonitrile Traditional Name: 3-[6-(benzylamino)-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-4-methoxy-benzonitrile Formula: C20H17N5O4S MolecularWeight: 423.44508

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C#N)OC2=NC(=NC(=C2[N+](=O)[O-])NCC3=CC=CC=C3)SC

Isomeric SMILES

COC1=C(C=C(C=C1)C#N)OC2=NC(=NC(=C2[N+](=O)[O-])NCC3=CC=CC=C3)SC

InChI

InChI=1S/C20H17N5O4S/c1-28-15-9-8-14(11-21)10-16(15)29-19-17(25(26)27)18(23-20(24-19)30-2)22-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H,22,23,24)