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

Systemtic Name: 2-methylpropyl 4-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(hexadecylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(cetylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C31H49N5O4 MolecularWeight: 555.75186

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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(C)C

Isomeric SMILES

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

InChI

InChI=1S/C31H49N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-29-28(36(38)39)30(34-24-33-29)35-27-20-18-26(19-21-27)31(37)40-23-25(2)3/h18-21,24-25H,4-17,22-23H2,1-3H3,(H2,32,33,34,35)