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

Systemtic Name: 4-[[4-[methyl-(phenylmethyl)amino]-6-propan-2-yl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-[benzyl(methyl)amino]-6-isopropyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-[methyl-(phenylmethyl)amino]-6-propan-2-yl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-[benzyl(methyl)amino]-6-isopropyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C23H25N3O2S MolecularWeight: 407.5285

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)O)N(C)CC3=CC=CC=C3

Isomeric SMILES

CC(C)C1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)O)N(C)CC3=CC=CC=C3

InChI

InChI=1S/C23H25N3O2S/c1-16(2)20-13-21(26(3)14-17-7-5-4-6-8-17)25-23(24-20)29-15-18-9-11-19(12-10-18)22(27)28/h4-13,16H,14-15H2,1-3H3,(H,27,28)