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

Systemtic Name: ethyl 4-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 4-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[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=C(C=C1)NC2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

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