4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid

Systemtic Name: 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid Openeye Name: 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid CAS Name: 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)-2-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid Traditional Name: 4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid Formula: C16H16F3N5O3 MolecularWeight: 383.32515

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCNC1=NC(=NC=C1C(F)(F)F)NC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CC(=O)NCCNC1=NC(=NC=C1C(F)(F)F)NC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C16H16F3N5O3/c1-9(25)20-6-7-21-13-12(16(17,18)19)8-22-15(24-13)23-11-4-2-10(3-5-11)14(26)27/h2-5,8H,6-7H2,1H3,(H,20,25)(H,26,27)(H2,21,22,23,24)