3-[[4-(methoxymethyl)-6-pyrrolidin-1-yl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-(methoxymethyl)-6-pyrrolidin-1-yl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-(methoxymethyl)-6-pyrrolidin-1-yl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-(methoxymethyl)-6-(1-pyrrolidinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-(methoxymethyl)-6-pyrrolidino-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C18H21N3O3S MolecularWeight: 359.44264

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Descriptors Computed from Structure

Canonical SMILES:

COCC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCCC3

Isomeric SMILES

COCC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCCC3

InChI

InChI=1S/C18H21N3O3S/c1-24-11-15-10-16(21-7-2-3-8-21)20-18(19-15)25-12-13-5-4-6-14(9-13)17(22)23/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,22,23)