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

Systemtic Name: 4-[[6-(1-methoxypropan-2-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-[(2-methoxy-1-methyl-ethyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(1-methoxypropan-2-ylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(1-methoxypropan-2-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-[(2-methoxy-1-methyl-ethyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C15H17N5O5 MolecularWeight: 347.32598

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(COC)NC1=NC=NC(=C1[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CC(COC)NC1=NC=NC(=C1[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C15H17N5O5/c1-9(7-25-2)18-13-12(20(23)24)14(17-8-16-13)19-11-5-3-10(4-6-11)15(21)22/h3-6,8-9H,7H2,1-2H3,(H,21,22)(H2,16,17,18,19)