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

Systemtic Name: 3-[[4-[2-(4-hydroxyphenyl)ethylamino]-5-nitro-pyrimidin-2-yl]amino]benzoic acid Openeye Name: 3-[[4-[2-(4-hydroxyphenyl)ethylamino]-5-nitro-pyrimidin-2-yl]amino]benzoic acid CAS Name: 3-[[4-[2-(4-hydroxyphenyl)ethylamino]-5-nitro-2-pyrimidinyl]amino]benzoic acid IUPAC Name: 3-[[4-[2-(4-hydroxyphenyl)ethylamino]-5-nitropyrimidin-2-yl]amino]benzoic acid Traditional Name: 3-[[4-[2-(4-hydroxyphenyl)ethylamino]-5-nitro-pyrimidin-2-yl]amino]benzoic acid Formula: C19H17N5O5 MolecularWeight: 395.36878

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC2=NC=C(C(=N2)NCCC3=CC=C(C=C3)O)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)NC2=NC=C(C(=N2)NCCC3=CC=C(C=C3)O)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C19H17N5O5/c25-15-6-4-12(5-7-15)8-9-20-17-16(24(28)29)11-21-19(23-17)22-14-3-1-2-13(10-14)18(26)27/h1-7,10-11,25H,8-9H2,(H,26,27)(H2,20,21,22,23)