4-[[6-[bis(2-methoxyethyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-[bis(2-methoxyethyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-[bis(2-methoxyethyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-[bis(2-methoxyethyl)amino]-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-[bis(2-methoxyethyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C17H21N5O6 MolecularWeight: 391.37854

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H21N5O6/c1-27-9-7-21(8-10-28-2)16-14(22(25)26)15(18-11-19-16)20-13-5-3-12(4-6-13)17(23)24/h3-6,11H,7-10H2,1-2H3,(H,23,24)(H,18,19,20)