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

Systemtic Name: dimethyl 5-[[6-[(4-fluorophenyl)methylamino]-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[6-[(4-fluorophenyl)methylamino]-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[6-[(4-fluorophenyl)methylamino]-5-nitro-4-pyrimidinyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[6-[(4-fluorobenzyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H18FN5O6 MolecularWeight: 455.395923

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)NCC3=CC=C(C=C3)F)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)NCC3=CC=C(C=C3)F)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C21H18FN5O6/c1-32-20(28)13-7-14(21(29)33-2)9-16(8-13)26-19-17(27(30)31)18(24-11-25-19)23-10-12-3-5-15(22)6-4-12/h3-9,11H,10H2,1-2H3,(H2,23,24,25,26)