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

Systemtic Name: methyl 2-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate Openeye Name: methyl 2-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate CAS Name: 2-[[6-(hexadecylamino)-5-nitro-4-pyrimidinyl]-methylamino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate Traditional Name: 2-[[6-(cetylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoic acid methyl ester Formula: C29H45N5O4 MolecularWeight: 527.6987

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=C(C(=NC=N1)N(C)C2=CC=CC=C2C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=C(C(=NC=N1)N(C)C2=CC=CC=C2C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C29H45N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-27-26(34(36)37)28(32-23-31-27)33(2)25-21-18-17-20-24(25)29(35)38-3/h17-18,20-21,23H,4-16,19,22H2,1-3H3,(H,30,31,32)