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

C22H22BrFN6O2S — CID 69331704

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

3-[2-[[5-bromo-4-[2-[2-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 69331704) has the molecular formula C22H22BrFN6O2S and a molecular weight of 533.43 g/mol. Its IUPAC name is 3-[2-[[5-bromo-4-[2-[2-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[[5-bromo-4-[2-[2-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• PubChem CID: 69331704
• Molecular Formula: C22H22BrFN6O2S
• Molecular Weight: 533.43 g/mol
• Exact Mass: 532.07
• IUPAC Name: 3-[2-[[5-bromo-4-[2-[2-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• SMILES: CC1(C)NC(=O)N(CCNc2ncc(Br)c(-c3cnc(CCc4ccc(F)cc4)s3)n2)C1=O
• InChI: InChI=1S/C22H22BrFN6O2S/c1-22(2)19(31)30(21(32)29-22)10-9-25-20-27-11-15(23)18(28-20)16-12-26-17(33-16)8-5-13-3-6-14(24)7-4-13/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,29,32)(H,25,27,28)
• InChIKey: MFAHBAZXYSLVGN-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[5-bromo-4-[2-[2-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 69331704) is 3-[2-[[5-bromo-4-[2-[2-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

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

The canonical SMILES for 3-[2-[[5-bromo-4-[2-[2-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(CCNc2ncc(Br)c(-c3cnc(CCc4ccc(F)cc4)s3)n2)C1=O.

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

The InChIKey is MFAHBAZXYSLVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN6O2S/c1-22(2)19(31)30(21(32)29-22)10-9-25-20-27-11-15(23)18(28-20)16-12-26-17(33-16)8-5-13-3-6-14(24)7-4-13/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,29,32)(H,25,27,28).

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

3-[2-[[5-bromo-4-[2-[2-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 533.43 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-bromo-4-[2-[2-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 69331704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).