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

Systemtic Name: 3-ethoxy-5-[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-5-ethoxy-benzonitrile CAS Name: 3-ethoxy-5-[[2-(methylthio)-5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]oxy]benzonitrile IUPAC Name: 3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-ethoxybenzonitrile Traditional Name: 3-[6-(benzylamino)-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-5-ethoxy-benzonitrile Formula: C21H19N5O4S MolecularWeight: 437.47166

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H19N5O4S/c1-3-29-16-9-15(12-22)10-17(11-16)30-20-18(26(27)28)19(24-21(25-20)31-2)23-13-14-7-5-4-6-8-14/h4-11H,3,13H2,1-2H3,(H,23,24,25)