4-[[4-[bis(prop-2-enyl)amino]-6-chloranyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4-[bis(prop-2-enyl)amino]-6-chloranyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-chloro-6-(diallylamino)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-[bis(prop-2-enyl)amino]-6-chloro-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-chloro-6-(diallylamino)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C18H18ClN3O2S MolecularWeight: 375.87242

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN(CC=C)C1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)O)Cl

Isomeric SMILES

C=CCN(CC=C)C1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)O)Cl

InChI

InChI=1S/C18H18ClN3O2S/c1-3-9-22(10-4-2)16-11-15(19)20-18(21-16)25-12-13-5-7-14(8-6-13)17(23)24/h3-8,11H,1-2,9-10,12H2,(H,23,24)