4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide

C21H16BrN3O4 — CID 50764223

About 4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide

4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (PubChem CID 50764223) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is 4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
• PubChem CID: 50764223
• Molecular Formula: C21H16BrN3O4
• Molecular Weight: 454.28 g/mol
• Exact Mass: 453.03
• IUPAC Name: 4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
• SMILES: Cc1cc2nc(COc3cccc(NC(=O)c4ccc(Br)cc4)c3)cc(=O)n2o1
• InChI: InChI=1S/C21H16BrN3O4/c1-13-9-19-23-17(11-20(26)25(19)29-13)12-28-18-4-2-3-16(10-18)24-21(27)14-5-7-15(22)8-6-14/h2-11H,12H2,1H3,(H,24,27)
• InChIKey: YDELINZMYDAWED-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.28
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?

The IUPAC name of 4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (CID 50764223) is 4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.

What is the SMILES notation for 4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?

The canonical SMILES for 4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is Cc1cc2nc(COc3cccc(NC(=O)c4ccc(Br)cc4)c3)cc(=O)n2o1.

What is the InChIKey of 4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?

The InChIKey is YDELINZMYDAWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-13-9-19-23-17(11-20(26)25(19)29-13)12-28-18-4-2-3-16(10-18)24-21(27)14-5-7-15(22)8-6-14/h2-11H,12H2,1H3,(H,24,27).

What are the key properties of 4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide?

4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide has a molecular weight of 454.28 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is sourced from PubChem (CID 50764223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).