methyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-1-tert-butyl-6-ethyl-2-methoxy-4-oxidanylidene-7-(2-phenylethynyl)quinoline-3-carboperoxoate

Systemtic Name: methyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-1-tert-butyl-6-ethyl-2-methoxy-4-oxidanylidene-7-(2-phenylethynyl)quinoline-3-carboperoxoate Openeye Name: methyl 1-tert-butyl-5-[(2,4-diaminopyrimidin-5-yl)methyl]-6-ethyl-2-methoxy-4-oxo-7-(2-phenylethynyl)quinoline-3-carboperoxoate CAS Name: 1-tert-butyl-5-[(2,4-diamino-5-pyrimidinyl)methyl]-6-ethyl-2-methoxy-4-oxo-7-(2-phenylethynyl)-3-quinolinecarboperoxoic acid methyl ester IUPAC Name: methyl 1-tert-butyl-5-[(2,4-diaminopyrimidin-5-yl)methyl]-6-ethyl-2-methoxy-4-oxo-7-(2-phenylethynyl)quinoline-3-carboperoxoate Traditional Name: 1-tert-butyl-5-[(2,4-diaminopyrimidin-5-yl)methyl]-6-ethyl-4-keto-2-methoxy-7-(2-phenylethynyl)quinoline-3-carboperoxoic acid methyl ester Formula: C31H33N5O5 MolecularWeight: 555.62422

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(C=C1C#CC3=CC=CC=C3)N(C(=C(C2=O)C(=O)OOC)OC)C(C)(C)C)CC4=CN=C(N=C4N)N

Isomeric SMILES

CCC1=C(C2=C(C=C1C#CC3=CC=CC=C3)N(C(=C(C2=O)C(=O)OOC)OC)C(C)(C)C)CC4=CN=C(N=C4N)N

InChI

InChI=1S/C31H33N5O5/c1-7-21-19(14-13-18-11-9-8-10-12-18)16-23-24(22(21)15-20-17-34-30(33)35-27(20)32)26(37)25(29(38)41-40-6)28(39-5)36(23)31(2,3)4/h8-12,16-17H,7,15H2,1-6H3,(H4,32,33,34,35)