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

C21H20BrFN6O3S — CID 69330751

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

3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 69330751) has the molecular formula C21H20BrFN6O3S and a molecular weight of 535.40 g/mol. Its IUPAC name is 3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)-hydroxymethyl]-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)-hydroxymethyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• PubChem CID: 69330751
• Molecular Formula: C21H20BrFN6O3S
• Molecular Weight: 535.40 g/mol
• Exact Mass: 534.05
• IUPAC Name: 3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)-hydroxymethyl]-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(C(O)c4ccc(F)cc4)s3)n2)C1=O
• InChI: InChI=1S/C21H20BrFN6O3S/c1-21(2)18(31)29(20(32)28-21)8-7-24-19-26-9-13(22)15(27-19)17-25-10-14(33-17)16(30)11-3-5-12(23)6-4-11/h3-6,9-10,16,30H,7-8H2,1-2H3,(H,28,32)(H,24,26,27)
• InChIKey: PLKANKADXTVXSL-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.40
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-hydroxymethyl]-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)-hydroxymethyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 69330751) is 3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)-hydroxymethyl]-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)-hydroxymethyl]-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)-hydroxymethyl]-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(C(O)c4ccc(F)cc4)s3)n2)C1=O.

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

The InChIKey is PLKANKADXTVXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN6O3S/c1-21(2)18(31)29(20(32)28-21)8-7-24-19-26-9-13(22)15(27-19)17-25-10-14(33-17)16(30)11-3-5-12(23)6-4-11/h3-6,9-10,16,30H,7-8H2,1-2H3,(H,28,32)(H,24,26,27).

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

3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 535.40 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-bromo-4-[5-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 69330751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).