2-[2-[3-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-4-methoxy-phenyl]ethynyl]benzoic acid

Systemtic Name: 2-[2-[3-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-4-methoxy-phenyl]ethynyl]benzoic acid Openeye Name: 2-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]ethynyl]benzoic acid CAS Name: 2-[2-[3-[(2,4-diamino-5-pyrimidinyl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid IUPAC Name: 2-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid Traditional Name: 2-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]ethynyl]benzoic acid Formula: C21H18N4O3 MolecularWeight: 374.39262

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C#CC2=CC=CC=C2C(=O)O)CC3=CN=C(N=C3N)N

Isomeric SMILES

COC1=C(C=C(C=C1)C#CC2=CC=CC=C2C(=O)O)CC3=CN=C(N=C3N)N

InChI

InChI=1S/C21H18N4O3/c1-28-18-9-7-13(6-8-14-4-2-3-5-17(14)20(26)27)10-15(18)11-16-12-24-21(23)25-19(16)22/h2-5,7,9-10,12H,11H2,1H3,(H,26,27)(H4,22,23,24,25)