2-[[6-(5-cyano-2-methyl-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-methyl-butanoic acid

Systemtic Name: 2-[[6-(5-cyano-2-methyl-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-methyl-butanoic acid Openeye Name: 2-[[6-(5-cyano-2-methyl-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-methyl-butanoic acid CAS Name: 2-[[6-(5-cyano-2-methylphenoxy)-2-(methylthio)-5-nitro-4-pyrimidinyl]amino]-3-methylbutanoic acid IUPAC Name: 2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid Traditional Name: 2-[[6-(5-cyano-2-methyl-phenoxy)-2-(methylthio)-5-nitro-pyrimidin-4-yl]amino]-3-methyl-butyric acid Formula: C18H19N5O5S MolecularWeight: 417.43896

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19N5O5S/c1-9(2)13(17(24)25)20-15-14(23(26)27)16(22-18(21-15)29-4)28-12-7-11(8-19)6-5-10(12)3/h5-7,9,13H,1-4H3,(H,24,25)(H,20,21,22)