4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(homoveratrylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C21H21N5O6 MolecularWeight: 439.42134

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O)OC

InChI

InChI=1S/C21H21N5O6/c1-31-16-8-3-13(11-17(16)32-2)9-10-22-19-18(26(29)30)20(24-12-23-19)25-15-6-4-14(5-7-15)21(27)28/h3-8,11-12H,9-10H2,1-2H3,(H,27,28)(H2,22,23,24,25)