dimethyl 5-[[6-[bis(cyanomethyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[[6-[bis(cyanomethyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[6-[bis(cyanomethyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[6-[bis(cyanomethyl)amino]-5-nitro-4-pyrimidinyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[6-[bis(cyanomethyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C18H15N7O6 MolecularWeight: 425.355

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)N(CC#N)CC#N)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)N(CC#N)CC#N)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C18H15N7O6/c1-30-17(26)11-7-12(18(27)31-2)9-13(8-11)23-15-14(25(28)29)16(22-10-21-15)24(5-3-19)6-4-20/h7-10H,5-6H2,1-2H3,(H,21,22,23)