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

C22H18BrN3O4 — CID 50793982

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

3-bromo-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (PubChem CID 50793982) has the molecular formula C22H18BrN3O4 and a molecular weight of 468.31 g/mol. Its IUPAC name is 3-bromo-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
• PubChem CID: 50793982
• Molecular Formula: C22H18BrN3O4
• Molecular Weight: 468.31 g/mol
• Exact Mass: 467.05
• IUPAC Name: 3-bromo-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
• SMILES: Cc1cc2nc(COc3cc(NC(=O)c4cccc(Br)c4)ccc3C)cc(=O)n2o1
• InChI: InChI=1S/C22H18BrN3O4/c1-13-6-7-17(25-22(28)15-4-3-5-16(23)9-15)10-19(13)29-12-18-11-21(27)26-20(24-18)8-14(2)30-26/h3-11H,12H2,1-2H3,(H,25,28)
• InChIKey: FTIDUHVUTJCGNB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.31
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (CID 50793982) is 3-bromo-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.

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

The canonical SMILES for 3-bromo-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is Cc1cc2nc(COc3cc(NC(=O)c4cccc(Br)c4)ccc3C)cc(=O)n2o1.

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

The InChIKey is FTIDUHVUTJCGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O4/c1-13-6-7-17(25-22(28)15-4-3-5-16(23)9-15)10-19(13)29-12-18-11-21(27)26-20(24-18)8-14(2)30-26/h3-11H,12H2,1-2H3,(H,25,28).

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

3-bromo-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide has a molecular weight of 468.31 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is sourced from PubChem (CID 50793982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).