2-phenylethynyl N-[3-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-5-methoxy-phenyl]-N-methoxy-carbamate

Systemtic Name: 2-phenylethynyl N-[3-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-5-methoxy-phenyl]-N-methoxy-carbamate Openeye Name: 2-phenylethynyl N-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-methoxy-phenyl]-N-methoxy-carbamate CAS Name: N-[3-[(2,4-diamino-5-pyrimidinyl)methyl]-5-methoxyphenyl]-N-methoxycarbamic acid 2-phenylethynyl ester IUPAC Name: 2-phenylethynyl N-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-methoxyphenyl]-N-methoxycarbamate Traditional Name: N-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-methoxy-phenyl]-N-methoxy-carbamic acid 2-phenylethynyl ester Formula: C22H21N5O4 MolecularWeight: 419.43324

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1)N(C(=O)OC#CC2=CC=CC=C2)OC)CC3=CN=C(N=C3N)N

Isomeric SMILES

COC1=CC(=CC(=C1)N(C(=O)OC#CC2=CC=CC=C2)OC)CC3=CN=C(N=C3N)N

InChI

InChI=1S/C22H21N5O4/c1-29-19-12-16(10-17-14-25-21(24)26-20(17)23)11-18(13-19)27(30-2)22(28)31-9-8-15-6-4-3-5-7-15/h3-7,11-14H,10H2,1-2H3,(H4,23,24,25,26)