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

C21H20BrFN6O2S — CID 69331215

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

3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 69331215) has the molecular formula C21H20BrFN6O2S and a molecular weight of 519.40 g/mol. Its IUPAC name is 3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• PubChem CID: 69331215
• Molecular Formula: C21H20BrFN6O2S
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.05
• IUPAC Name: 3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• SMILES: CC1(C)NC(=O)N(CCNc2ncc(Br)c(-c3ncc(Cc4ccc(F)cc4)s3)n2)C1=O
• InChI: InChI=1S/C21H20BrFN6O2S/c1-21(2)18(30)29(20(31)28-21)8-7-24-19-26-11-15(22)16(27-19)17-25-10-14(32-17)9-12-3-5-13(23)6-4-12/h3-6,10-11H,7-9H2,1-2H3,(H,28,31)(H,24,26,27)
• InChIKey: IGEZAJCTNQEFGD-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	3.83
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-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?

The IUPAC name of 3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 69331215) is 3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

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

The canonical SMILES for 3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(CCNc2ncc(Br)c(-c3ncc(Cc4ccc(F)cc4)s3)n2)C1=O.

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

The InChIKey is IGEZAJCTNQEFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN6O2S/c1-21(2)18(30)29(20(31)28-21)8-7-24-19-26-11-15(22)16(27-19)17-25-10-14(32-17)9-12-3-5-13(23)6-4-12/h3-6,10-11H,7-9H2,1-2H3,(H,28,31)(H,24,26,27).

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

3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 519.40 g/mol, XLogP of 3.83, 7 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-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 69331215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).