4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-[4-(2-hydroxyethyl)piperazino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C17H20N6O5 MolecularWeight: 388.3779

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCO)C2=C(C(=NC=N2)NC3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CCO)C2=C(C(=NC=N2)NC3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C17H20N6O5/c24-10-9-21-5-7-22(8-6-21)16-14(23(27)28)15(18-11-19-16)20-13-3-1-12(2-4-13)17(25)26/h1-4,11,24H,5-10H2,(H,25,26)(H,18,19,20)