3-[(3-methylphenyl)carbonylamino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid

Systemtic Name: 3-[(3-methylphenyl)carbonylamino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid Openeye Name: 3-[(3-methylbenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid CAS Name: 3-[[(3-methylphenyl)-oxomethyl]amino]-4-[4-(2-pyrimidinyl)-1-piperazinyl]benzoic acid IUPAC Name: 3-[(3-methylbenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid Traditional Name: 3-(m-toluoylamino)-4-[4-(2-pyrimidyl)piperazino]benzoic acid Formula: C23H23N5O3 MolecularWeight: 417.46042

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NC2=C(C=CC(=C2)C(=O)O)N3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)NC2=C(C=CC(=C2)C(=O)O)N3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C23H23N5O3/c1-16-4-2-5-17(14-16)21(29)26-19-15-18(22(30)31)6-7-20(19)27-10-12-28(13-11-27)23-24-8-3-9-25-23/h2-9,14-15H,10-13H2,1H3,(H,26,29)(H,30,31)