butyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,5-dinitro-benzoate

Systemtic Name: butyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,5-dinitro-benzoate Openeye Name: butyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,5-dinitro-benzoate CAS Name: 4-[(4,6-dimethyl-2-pyrimidinyl)thio]-3,5-dinitrobenzoic acid butyl ester IUPAC Name: butyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,5-dinitrobenzoate Traditional Name: 4-[(4,6-dimethylpyrimidin-2-yl)thio]-3,5-dinitro-benzoic acid butyl ester Formula: C17H18N4O6S MolecularWeight: 406.41302

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SC2=NC(=CC(=N2)C)C)[N+](=O)[O-]

Isomeric SMILES

CCCCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SC2=NC(=CC(=N2)C)C)[N+](=O)[O-]

InChI

InChI=1S/C17H18N4O6S/c1-4-5-6-27-16(22)12-8-13(20(23)24)15(14(9-12)21(25)26)28-17-18-10(2)7-11(3)19-17/h7-9H,4-6H2,1-3H3