1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

C24H20BrFN6O2 — CID 58588049

About 1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (PubChem CID 58588049) has the molecular formula C24H20BrFN6O2 and a molecular weight of 523.37 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• PubChem CID: 58588049
• Molecular Formula: C24H20BrFN6O2
• Molecular Weight: 523.37 g/mol
• Exact Mass: 522.08
• IUPAC Name: 1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(Br)c(F)c3)cc2C)n1
• InChI: InChI=1S/C24H20BrFN6O2/c1-14-12-15(30-24(33)31-16-5-7-18(25)19(26)13-16)6-8-21(14)34-22-17(4-3-10-28-22)20-9-11-29-23(27-2)32-20/h3-13H,1-2H3,(H,27,29,32)(H2,30,31,33)
• InChIKey: JZIRWYCVZLNZLO-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.37
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (CID 58588049) is 1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(Br)c(F)c3)cc2C)n1.

What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The InChIKey is JZIRWYCVZLNZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN6O2/c1-14-12-15(30-24(33)31-16-5-7-18(25)19(26)13-16)6-8-21(14)34-22-17(4-3-10-28-22)20-9-11-29-23(27-2)32-20/h3-13H,1-2H3,(H,27,29,32)(H2,30,31,33).

What are the key properties of 1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 523.37 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58588049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).