2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynyl-(phenylmethyl)amino]benzoic acid

Systemtic Name: 2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynyl-(phenylmethyl)amino]benzoic acid Openeye Name: 2-[benzyl-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynyl]amino]benzoic acid CAS Name: 2-[3-(2,4-dimethoxy-5-pyrimidinyl)prop-2-ynyl-(phenylmethyl)amino]benzoic acid IUPAC Name: 2-[benzyl-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynyl]amino]benzoic acid Traditional Name: 2-[benzyl-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynyl]amino]benzoic acid Formula: C23H21N3O4 MolecularWeight: 403.43054

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Descriptors Computed from Structure

Canonical SMILES:

COC1=NC(=NC=C1C#CCN(CC2=CC=CC=C2)C3=CC=CC=C3C(=O)O)OC

Isomeric SMILES

COC1=NC(=NC=C1C#CCN(CC2=CC=CC=C2)C3=CC=CC=C3C(=O)O)OC

InChI

InChI=1S/C23H21N3O4/c1-29-21-18(15-24-23(25-21)30-2)11-8-14-26(16-17-9-4-3-5-10-17)20-13-7-6-12-19(20)22(27)28/h3-7,9-10,12-13,15H,14,16H2,1-2H3,(H,27,28)