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

Systemtic Name: 2-[4-[4-(tert-butylcarbamoyl)-3-methyl-piperazin-1-yl]-6-chloranyl-pyrimidin-2-yl]sulfanylethanoic acid Openeye Name: 2-[4-[4-(tert-butylcarbamoyl)-3-methyl-piperazin-1-yl]-6-chloro-pyrimidin-2-yl]sulfanylacetic acid CAS Name: 2-[[4-[4-[(tert-butylamino)-oxomethyl]-3-methyl-1-piperazinyl]-6-chloro-2-pyrimidinyl]thio]acetic acid IUPAC Name: 2-[4-[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid Traditional Name: 2-[[4-[4-(tert-butylcarbamoyl)-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]acetic acid Formula: C16H24ClN5O3S MolecularWeight: 401.91146

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(=O)NC(C)(C)C)C2=CC(=NC(=N2)SCC(=O)O)Cl

Isomeric SMILES

CC1CN(CCN1C(=O)NC(C)(C)C)C2=CC(=NC(=N2)SCC(=O)O)Cl

InChI

InChI=1S/C16H24ClN5O3S/c1-10-8-21(5-6-22(10)15(25)20-16(2,3)4)12-7-11(17)18-14(19-12)26-9-13(23)24/h7,10H,5-6,8-9H2,1-4H3,(H,20,25)(H,23,24)