2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde

C24H26BrFN6O2S — CID 174529178

About 2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde

2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde (PubChem CID 174529178) has the molecular formula C24H26BrFN6O2S and a molecular weight of 561.48 g/mol. Its IUPAC name is 2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde
• PubChem CID: 174529178
• Molecular Formula: C24H26BrFN6O2S
• Molecular Weight: 561.48 g/mol
• Exact Mass: 560.10
• IUPAC Name: 2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde
• SMILES: CC(c1ccc(F)cc1)c1ncc(-c2nc(NCCN3CNC(C(=O)C=O)C3(C)C)ncc2Br)s1
• InChI: InChI=1S/C24H26BrFN6O2S/c1-14(15-4-6-16(26)7-5-15)22-28-11-19(35-22)20-17(25)10-29-23(31-20)27-8-9-32-13-30-21(18(34)12-33)24(32,2)3/h4-7,10-12,14,21,30H,8-9,13H2,1-3H3,(H,27,29,31)
• InChIKey: SMMMNNRGUIIVRB-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde (CID 174529178) is 2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde is CC(c1ccc(F)cc1)c1ncc(-c2nc(NCCN3CNC(C(=O)C=O)C3(C)C)ncc2Br)s1.

What is the InChIKey of 2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde?

The InChIKey is SMMMNNRGUIIVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrFN6O2S/c1-14(15-4-6-16(26)7-5-15)22-28-11-19(35-22)20-17(25)10-29-23(31-20)27-8-9-32-13-30-21(18(34)12-33)24(32,2)3/h4-7,10-12,14,21,30H,8-9,13H2,1-3H3,(H,27,29,31).

What are the key properties of 2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde?

2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde has a molecular weight of 561.48 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174529178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).