ethyl 4-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: ethyl 4-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 4-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(hexadecylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(cetylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C29H45N5O4 MolecularWeight: 527.6987

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H45N5O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-27-26(34(36)37)28(32-23-31-27)33-25-20-18-24(19-21-25)29(35)38-4-2/h18-21,23H,3-17,22H2,1-2H3,(H2,30,31,32,33)