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

Systemtic Name: 2-methyl-4-[2-methylsulfanyl-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxy-benzenecarbonitrile Openeye Name: 4-[6-(benzylamino)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-2-methyl-benzonitrile CAS Name: 2-methyl-4-[[2-(methylthio)-5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]oxy]benzonitrile IUPAC Name: 4-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-2-methylbenzonitrile Traditional Name: 4-[6-(benzylamino)-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-2-methyl-benzonitrile Formula: C20H17N5O3S MolecularWeight: 407.44568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OC2=NC(=NC(=C2[N+](=O)[O-])NCC3=CC=CC=C3)SC)C#N

Isomeric SMILES

CC1=C(C=CC(=C1)OC2=NC(=NC(=C2[N+](=O)[O-])NCC3=CC=CC=C3)SC)C#N

InChI

InChI=1S/C20H17N5O3S/c1-13-10-16(9-8-15(13)11-21)28-19-17(25(26)27)18(23-20(24-19)29-2)22-12-14-6-4-3-5-7-14/h3-10H,12H2,1-2H3,(H,22,23,24)