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

C23H26BrN7O2S — CID 174543065

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

2-[1-[2-[[5-bromo-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde (PubChem CID 174543065) has the molecular formula C23H26BrN7O2S and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-[1-[2-[[5-bromo-4-[2-(N-methylanilino)-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-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde
• PubChem CID: 174543065
• Molecular Formula: C23H26BrN7O2S
• Molecular Weight: 544.48 g/mol
• Exact Mass: 543.11
• IUPAC Name: 2-[1-[2-[[5-bromo-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde
• SMILES: CN(c1ccccc1)c1ncc(-c2nc(NCCN3CNC(C(=O)C=O)C3(C)C)ncc2Br)s1
• InChI: InChI=1S/C23H26BrN7O2S/c1-23(2)20(17(33)13-32)28-14-31(23)10-9-25-21-26-11-16(24)19(29-21)18-12-27-22(34-18)30(3)15-7-5-4-6-8-15/h4-8,11-13,20,28H,9-10,14H2,1-3H3,(H,25,26,29)
• InChIKey: RYRAYWNLEUGUCC-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(N-methylanilino)-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-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde (CID 174543065) is 2-[1-[2-[[5-bromo-4-[2-(N-methylanilino)-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-(N-methylanilino)-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-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde is CN(c1ccccc1)c1ncc(-c2nc(NCCN3CNC(C(=O)C=O)C3(C)C)ncc2Br)s1.

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

The InChIKey is RYRAYWNLEUGUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN7O2S/c1-23(2)20(17(33)13-32)28-14-31(23)10-9-25-21-26-11-16(24)19(29-21)18-12-27-22(34-18)30(3)15-7-5-4-6-8-15/h4-8,11-13,20,28H,9-10,14H2,1-3H3,(H,25,26,29).

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

2-[1-[2-[[5-bromo-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde has a molecular weight of 544.48 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[5-bromo-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174543065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).