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

Systemtic Name: dimethyl 5-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[6-(hexadecylamino)-5-nitro-4-pyrimidinyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[6-(cetylamino)-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C30H45N5O6 MolecularWeight: 571.7082

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC(=CC(=C2)C(=O)OC)C(=O)OC

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC(=CC(=C2)C(=O)OC)C(=O)OC

InChI

InChI=1S/C30H45N5O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-27-26(35(38)39)28(33-22-32-27)34-25-20-23(29(36)40-2)19-24(21-25)30(37)41-3/h19-22H,4-18H2,1-3H3,(H2,31,32,33,34)