1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea

C26H27BrClN5O — CID 74734569

About 1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea

1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea (PubChem CID 74734569) has the molecular formula C26H27BrClN5O and a molecular weight of 540.89 g/mol. Its IUPAC name is 1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea
• PubChem CID: 74734569
• Molecular Formula: C26H27BrClN5O
• Molecular Weight: 540.89 g/mol
• Exact Mass: 539.11
• IUPAC Name: 1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea
• SMILES: Cc1nc(-c2ccccc2Br)cc(C2CN3CCC2CC3CNC(=O)Nc2ccc(Cl)cc2)n1
• InChI: InChI=1S/C26H27BrClN5O/c1-16-30-24(21-4-2-3-5-23(21)27)13-25(31-16)22-15-33-11-10-17(22)12-20(33)14-29-26(34)32-19-8-6-18(28)7-9-19/h2-9,13,17,20,22H,10-12,14-15H2,1H3,(H2,29,32,34)
• InChIKey: GUCBUZFBDUQAPK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.89
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea?

The IUPAC name of 1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea (CID 74734569) is 1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea.

What is the SMILES notation for 1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea?

The canonical SMILES for 1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea is Cc1nc(-c2ccccc2Br)cc(C2CN3CCC2CC3CNC(=O)Nc2ccc(Cl)cc2)n1.

What is the InChIKey of 1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea?

The InChIKey is GUCBUZFBDUQAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClN5O/c1-16-30-24(21-4-2-3-5-23(21)27)13-25(31-16)22-15-33-11-10-17(22)12-20(33)14-29-26(34)32-19-8-6-18(28)7-9-19/h2-9,13,17,20,22H,10-12,14-15H2,1H3,(H2,29,32,34).

What are the key properties of 1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea?

1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea has a molecular weight of 540.89 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 74734569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).