2-[4-chloranyl-6-[3-methyl-4-(4-methylphenyl)carbonyl-piperazin-1-yl]pyrimidin-2-yl]sulfanylethanoic acid

Systemtic Name: 2-[4-chloranyl-6-[3-methyl-4-(4-methylphenyl)carbonyl-piperazin-1-yl]pyrimidin-2-yl]sulfanylethanoic acid Openeye Name: 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid CAS Name: 2-[[4-chloro-6-[3-methyl-4-[(4-methylphenyl)-oxomethyl]-1-piperazinyl]-2-pyrimidinyl]thio]acetic acid IUPAC Name: 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid Traditional Name: 2-[[4-chloro-6-(3-methyl-4-p-toluoyl-piperazino)pyrimidin-2-yl]thio]acetic acid Formula: C19H21ClN4O3S MolecularWeight: 420.91304

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(=O)C2=CC=C(C=C2)C)C3=CC(=NC(=N3)SCC(=O)O)Cl

Isomeric SMILES

CC1CN(CCN1C(=O)C2=CC=C(C=C2)C)C3=CC(=NC(=N3)SCC(=O)O)Cl

InChI

InChI=1S/C19H21ClN4O3S/c1-12-3-5-14(6-4-12)18(27)24-8-7-23(10-13(24)2)16-9-15(20)21-19(22-16)28-11-17(25)26/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,25,26)