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

C24H21BrN6O2 — CID 58588242

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

1-(3-bromophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (PubChem CID 58588242) has the molecular formula C24H21BrN6O2 and a molecular weight of 505.38 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• PubChem CID: 58588242
• Molecular Formula: C24H21BrN6O2
• Molecular Weight: 505.38 g/mol
• Exact Mass: 504.09
• IUPAC Name: 1-(3-bromophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(Br)c3)cc2C)n1
• InChI: InChI=1S/C24H21BrN6O2/c1-15-13-18(30-24(32)29-17-6-3-5-16(25)14-17)8-9-21(15)33-22-19(7-4-11-27-22)20-10-12-28-23(26-2)31-20/h3-14H,1-2H3,(H,26,28,31)(H2,29,30,32)
• InChIKey: PHZSCTWHZPLMBD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-bromophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (CID 58588242) is 1-(3-bromophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

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

The canonical SMILES for 1-(3-bromophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(Br)c3)cc2C)n1.

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

The InChIKey is PHZSCTWHZPLMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN6O2/c1-15-13-18(30-24(32)29-17-6-3-5-16(25)14-17)8-9-21(15)33-22-19(7-4-11-27-22)20-10-12-28-23(26-2)31-20/h3-14H,1-2H3,(H,26,28,31)(H2,29,30,32).

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

1-(3-bromophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 505.38 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58588242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).