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

C20H19BrFN7O2S — CID 87787001

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

3-[2-[[5-bromo-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 87787001) has the molecular formula C20H19BrFN7O2S and a molecular weight of 520.39 g/mol. Its IUPAC name is 3-[2-[[5-bromo-4-[2-(4-fluoroanilino)-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-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• PubChem CID: 87787001
• Molecular Formula: C20H19BrFN7O2S
• Molecular Weight: 520.39 g/mol
• Exact Mass: 519.05
• IUPAC Name: 3-[2-[[5-bromo-4-[2-(4-fluoroanilino)-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(Nc4ccc(F)cc4)s3)n2)C1=O
• InChI: InChI=1S/C20H19BrFN7O2S/c1-20(2)16(30)29(19(31)28-20)8-7-23-17-24-9-13(21)15(27-17)14-10-25-18(32-14)26-12-5-3-11(22)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,25,26)(H,28,31)(H,23,24,27)
• InChIKey: LNVXVUUMXKSYJN-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 112.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	3.99
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-[2-(4-fluoroanilino)-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-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 87787001) is 3-[2-[[5-bromo-4-[2-(4-fluoroanilino)-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-(4-fluoroanilino)-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-(4-fluoroanilino)-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(Nc4ccc(F)cc4)s3)n2)C1=O.

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

The InChIKey is LNVXVUUMXKSYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN7O2S/c1-20(2)16(30)29(19(31)28-20)8-7-23-17-24-9-13(21)15(27-17)14-10-25-18(32-14)26-12-5-3-11(22)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,25,26)(H,28,31)(H,23,24,27).

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

3-[2-[[5-bromo-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 520.39 g/mol, XLogP of 3.99, 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-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 87787001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).