4-[[2-(5-bromanyl-4-methyl-thiophen-2-yl)-5,6-diethyl-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[2-(5-bromanyl-4-methyl-thiophen-2-yl)-5,6-diethyl-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[2-(5-bromo-4-methyl-2-thienyl)-5,6-diethyl-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[2-(5-bromo-4-methyl-2-thiophenyl)-5,6-diethyl-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[2-(5-bromo-4-methylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[2-(5-bromo-4-methyl-2-thienyl)-5,6-diethyl-pyrimidin-4-yl]amino]benzoic acid Formula: C20H20BrN3O2S MolecularWeight: 446.3607

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N=C(N=C1NC2=CC=C(C=C2)C(=O)O)C3=CC(=C(S3)Br)C)CC

Isomeric SMILES

CCC1=C(N=C(N=C1NC2=CC=C(C=C2)C(=O)O)C3=CC(=C(S3)Br)C)CC

InChI

InChI=1S/C20H20BrN3O2S/c1-4-14-15(5-2)23-19(16-10-11(3)17(21)27-16)24-18(14)22-13-8-6-12(7-9-13)20(25)26/h6-10H,4-5H2,1-3H3,(H,25,26)(H,22,23,24)