4-[3-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]propyl-[2,2,2-tris(fluoranyl)ethanoyl]amino]benzoic acid

Systemtic Name: 4-[3-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]propyl-[2,2,2-tris(fluoranyl)ethanoyl]amino]benzoic acid Openeye Name: 4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propyl-(2,2,2-trifluoroacetyl)amino]benzoic acid CAS Name: 4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propyl-(2,2,2-trifluoro-1-oxoethyl)amino]benzoic acid IUPAC Name: 4-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propyl-(2,2,2-trifluoroacetyl)amino]benzoic acid Traditional Name: 4-[3-(2,6-diamino-4-keto-1H-pyrimidin-5-yl)propyl-(2,2,2-trifluoroacetyl)amino]benzoic acid Formula: C16H16F3N5O4 MolecularWeight: 399.32455

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)N(CCCC2=C(NC(=NC2=O)N)N)C(=O)C(F)(F)F

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)N(CCCC2=C(NC(=NC2=O)N)N)C(=O)C(F)(F)F

InChI

InChI=1S/C16H16F3N5O4/c17-16(18,19)14(28)24(9-5-3-8(4-6-9)13(26)27)7-1-2-10-11(20)22-15(21)23-12(10)25/h3-6H,1-2,7H2,(H,26,27)(H5,20,21,22,23,25)