N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide

C22H22BrN5O4 — CID 3968975

About N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide

N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide (PubChem CID 3968975) has the molecular formula C22H22BrN5O4 and a molecular weight of 500.35 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide
• PubChem CID: 3968975
• Molecular Formula: C22H22BrN5O4
• Molecular Weight: 500.35 g/mol
• Exact Mass: 499.09
• IUPAC Name: N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide
• SMILES: CCOc1cc(C2CC(=O)Nc3ncnn32)ccc1OCC(=O)Nc1ccc(Br)cc1C
• InChI: InChI=1S/C22H22BrN5O4/c1-3-31-19-9-14(17-10-20(29)27-22-24-12-25-28(17)22)4-7-18(19)32-11-21(30)26-16-6-5-15(23)8-13(16)2/h4-9,12,17H,3,10-11H2,1-2H3,(H,26,30)(H,24,25,27,29)
• InChIKey: IBVRFIHJHVPROC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide?

The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide (CID 3968975) is N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide.

What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide?

The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide is CCOc1cc(C2CC(=O)Nc3ncnn32)ccc1OCC(=O)Nc1ccc(Br)cc1C.

What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide?

The InChIKey is IBVRFIHJHVPROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O4/c1-3-31-19-9-14(17-10-20(29)27-22-24-12-25-28(17)22)4-7-18(19)32-11-21(30)26-16-6-5-15(23)8-13(16)2/h4-9,12,17H,3,10-11H2,1-2H3,(H,26,30)(H,24,25,27,29).

What are the key properties of N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide?

N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide has a molecular weight of 500.35 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide is sourced from PubChem (CID 3968975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).