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

C23H22BrN5O3 — CID 46268348

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

3-bromo-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (PubChem CID 46268348) has the molecular formula C23H22BrN5O3 and a molecular weight of 496.37 g/mol. Its IUPAC name is 3-bromo-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
• PubChem CID: 46268348
• Molecular Formula: C23H22BrN5O3
• Molecular Weight: 496.37 g/mol
• Exact Mass: 495.09
• IUPAC Name: 3-bromo-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(Br)c2)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1
• InChI: InChI=1S/C23H22BrN5O3/c1-14(2)28-13-25-23-27-19(11-21(30)29(23)28)12-32-20-10-18(8-7-15(20)3)26-22(31)16-5-4-6-17(24)9-16/h4-11,13-14H,12H2,1-3H3,(H,26,31)
• InChIKey: XEZLMFRSUCULTI-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.37
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide (CID 46268348) is 3-bromo-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide.

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

The canonical SMILES for 3-bromo-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(Br)c2)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1.

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

The InChIKey is XEZLMFRSUCULTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O3/c1-14(2)28-13-25-23-27-19(11-21(30)29(23)28)12-32-20-10-18(8-7-15(20)3)26-22(31)16-5-4-6-17(24)9-16/h4-11,13-14H,12H2,1-3H3,(H,26,31).

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

3-bromo-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide has a molecular weight of 496.37 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide is sourced from PubChem (CID 46268348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).