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

Systemtic Name: methyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-1-ethyl-2-methoxy-4-oxidanylidene-7-(2-phenylethynyl)quinoline-3-carboperoxoate Openeye Name: methyl 5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-7-(2-phenylethynyl)quinoline-3-carboperoxoate CAS Name: 5-[(2,4-diamino-5-pyrimidinyl)methyl]-1-ethyl-2-methoxy-4-oxo-7-(2-phenylethynyl)-3-quinolinecarboperoxoic acid methyl ester IUPAC Name: methyl 5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-7-(2-phenylethynyl)quinoline-3-carboperoxoate Traditional Name: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-4-keto-2-methoxy-7-(2-phenylethynyl)quinoline-3-carboperoxoic acid methyl ester Formula: C27H25N5O5 MolecularWeight: 499.5179

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=CC(=CC(=C2C(=O)C(=C1OC)C(=O)OOC)CC3=CN=C(N=C3N)N)C#CC4=CC=CC=C4

Isomeric SMILES

CCN1C2=CC(=CC(=C2C(=O)C(=C1OC)C(=O)OOC)CC3=CN=C(N=C3N)N)C#CC4=CC=CC=C4

InChI

InChI=1S/C27H25N5O5/c1-4-32-20-13-17(11-10-16-8-6-5-7-9-16)12-18(14-19-15-30-27(29)31-24(19)28)21(20)23(33)22(25(32)35-2)26(34)37-36-3/h5-9,12-13,15H,4,14H2,1-3H3,(H4,28,29,30,31)