5-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2-bromanyl-3-methoxy-phenyl]pent-4-ynoic acid

Systemtic Name: 5-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2-bromanyl-3-methoxy-phenyl]pent-4-ynoic acid Openeye Name: 5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-phenyl]pent-4-ynoic acid CAS Name: 5-[2-bromo-5-[(2,4-diamino-5-pyrimidinyl)methyl]-3-methoxyphenyl]-4-pentynoic acid IUPAC Name: 5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid Traditional Name: 5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-phenyl]pent-4-ynoic acid Formula: C17H17BrN4O3 MolecularWeight: 405.24588

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)C#CCCC(=O)O)Br

Isomeric SMILES

COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)C#CCCC(=O)O)Br

InChI

InChI=1S/C17H17BrN4O3/c1-25-13-8-10(7-12-9-21-17(20)22-16(12)19)6-11(15(13)18)4-2-3-5-14(23)24/h6,8-9H,3,5,7H2,1H3,(H,23,24)(H4,19,20,21,22)