methyl 2-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: methyl 2-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 2-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 2-[[6-(hexadecylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 2-[[6-(cetylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C28H43N5O4 MolecularWeight: 513.67212

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC=CC=C2C(=O)OC

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC=CC=C2C(=O)OC

InChI

InChI=1S/C28H43N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-29-26-25(33(35)36)27(31-22-30-26)32-24-20-17-16-19-23(24)28(34)37-2/h16-17,19-20,22H,3-15,18,21H2,1-2H3,(H2,29,30,31,32)