4-cyano-2-[2-methylsulfanyl-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxy-benzoic acid

Systemtic Name: 4-cyano-2-[2-methylsulfanyl-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxy-benzoic acid Openeye Name: 2-[6-(benzylamino)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-4-cyano-benzoic acid CAS Name: 4-cyano-2-[[2-(methylthio)-5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]oxy]benzoic acid IUPAC Name: 2-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid Traditional Name: 2-[6-(benzylamino)-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-4-cyano-benzoic acid Formula: C20H15N5O5S MolecularWeight: 437.4286

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=C(C(=N1)OC2=C(C=CC(=C2)C#N)C(=O)O)[N+](=O)[O-])NCC3=CC=CC=C3

Isomeric SMILES

CSC1=NC(=C(C(=N1)OC2=C(C=CC(=C2)C#N)C(=O)O)[N+](=O)[O-])NCC3=CC=CC=C3

InChI

InChI=1S/C20H15N5O5S/c1-31-20-23-17(22-11-12-5-3-2-4-6-12)16(25(28)29)18(24-20)30-15-9-13(10-21)7-8-14(15)19(26)27/h2-9H,11H2,1H3,(H,26,27)(H,22,23,24)