ethyl 2-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: ethyl 2-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 2-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 2-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 2-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C20H17N5O6 MolecularWeight: 423.37888

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H17N5O6/c1-2-29-20(26)13-5-3-4-6-14(13)24-19-17(25(27)28)18(21-10-22-19)23-12-7-8-15-16(9-12)31-11-30-15/h3-10H,2,11H2,1H3,(H2,21,22,23,24)