3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide

C24H20BrN5O2 — CID 58588099

About 3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide

3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide (PubChem CID 58588099) has the molecular formula C24H20BrN5O2 and a molecular weight of 490.36 g/mol. Its IUPAC name is 3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
• PubChem CID: 58588099
• Molecular Formula: C24H20BrN5O2
• Molecular Weight: 490.36 g/mol
• Exact Mass: 489.08
• IUPAC Name: 3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cccc(Br)c3)c(C)c2)n1
• InChI: InChI=1S/C24H20BrN5O2/c1-15-13-18(8-9-20(15)29-22(31)16-5-3-6-17(25)14-16)32-23-19(7-4-11-27-23)21-10-12-28-24(26-2)30-21/h3-14H,1-2H3,(H,29,31)(H,26,28,30)
• InChIKey: WTIOHWQFCHQVQT-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.36
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?

The IUPAC name of 3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide (CID 58588099) is 3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide.

What is the SMILES notation for 3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?

The canonical SMILES for 3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cccc(Br)c3)c(C)c2)n1.

What is the InChIKey of 3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?

The InChIKey is WTIOHWQFCHQVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O2/c1-15-13-18(8-9-20(15)29-22(31)16-5-3-6-17(25)14-16)32-23-19(7-4-11-27-23)21-10-12-28-24(26-2)30-21/h3-14H,1-2H3,(H,29,31)(H,26,28,30).

What are the key properties of 3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide?

3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide has a molecular weight of 490.36 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide is sourced from PubChem (CID 58588099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).