6-methyl-2-methylsulfanyl-5-[3-oxidanylidene-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propyl]pyrimidin-4-olate

Systemtic Name: 6-methyl-2-methylsulfanyl-5-[3-oxidanylidene-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propyl]pyrimidin-4-olate Openeye Name: 6-methyl-2-methylsulfanyl-5-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propyl]pyrimidin-4-olate CAS Name: 6-methyl-2-(methylthio)-5-[3-oxo-3-(5-spiro[1,3-benzodioxole-2,1'-cyclohexane]ylamino)propyl]-4-pyrimidinolate IUPAC Name: 6-methyl-2-methylsulfanyl-5-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propyl]pyrimidin-4-olate Traditional Name: 5-[3-keto-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propyl]-6-methyl-2-(methylthio)pyrimidin-4-olate Formula: C21H24N3O4S- MolecularWeight: 414.49796

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SC)[O-])CCC(=O)NC2=CC3=C(C=C2)OC4(O3)CCCCC4

Isomeric SMILES

CC1=C(C(=NC(=N1)SC)[O-])CCC(=O)NC2=CC3=C(C=C2)OC4(O3)CCCCC4

InChI

InChI=1S/C21H25N3O4S/c1-13-15(19(26)24-20(22-13)29-2)7-9-18(25)23-14-6-8-16-17(12-14)28-21(27-16)10-4-3-5-11-21/h6,8,12H,3-5,7,9-11H2,1-2H3,(H,23,25)(H,22,24,26)/p-1