4-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(hexadecylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(hexadecylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(cetylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C27H41N5O4 MolecularWeight: 499.64554

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H41N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28-25-24(32(35)36)26(30-21-29-25)31-23-18-16-22(17-19-23)27(33)34/h16-19,21H,2-15,20H2,1H3,(H,33,34)(H2,28,29,30,31)