5-[3-[(3-chloranyl-2-methyl-phenyl)amino]-3-oxidanylidene-propyl]-6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-olate

Systemtic Name: 5-[3-[(3-chloranyl-2-methyl-phenyl)amino]-3-oxidanylidene-propyl]-6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-olate Openeye Name: 2-benzylsulfanyl-5-[3-(3-chloro-2-methyl-anilino)-3-oxo-propyl]-6-methyl-pyrimidin-4-olate CAS Name: 5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-6-methyl-2-(phenylmethylthio)-4-pyrimidinolate IUPAC Name: 2-benzylsulfanyl-5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-6-methylpyrimidin-4-olate Traditional Name: 2-(benzylthio)-5-[3-(3-chloro-2-methyl-anilino)-3-keto-propyl]-6-methyl-pyrimidin-4-olate Formula: C22H21ClN3O2S- MolecularWeight: 426.93904

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1Cl)NC(=O)CCC2=C(N=C(N=C2[O-])SCC3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C=CC=C1Cl)NC(=O)CCC2=C(N=C(N=C2[O-])SCC3=CC=CC=C3)C

InChI

InChI=1S/C22H22ClN3O2S/c1-14-18(23)9-6-10-19(14)25-20(27)12-11-17-15(2)24-22(26-21(17)28)29-13-16-7-4-3-5-8-16/h3-10H,11-13H2,1-2H3,(H,25,27)(H,24,26,28)/p-1