4-[[4-chloranyl-6-[methyl-(phenylmethyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4-chloranyl-6-[methyl-(phenylmethyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-[benzyl(methyl)amino]-6-chloro-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-chloro-6-[methyl-(phenylmethyl)amino]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-[benzyl(methyl)amino]-6-chloro-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C20H18ClN3O2S MolecularWeight: 399.89382

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=CC=C1)C2=CC(=NC(=N2)SCC3=CC=C(C=C3)C(=O)O)Cl

Isomeric SMILES

CN(CC1=CC=CC=C1)C2=CC(=NC(=N2)SCC3=CC=C(C=C3)C(=O)O)Cl

InChI

InChI=1S/C20H18ClN3O2S/c1-24(12-14-5-3-2-4-6-14)18-11-17(21)22-20(23-18)27-13-15-7-9-16(10-8-15)19(25)26/h2-11H,12-13H2,1H3,(H,25,26)