1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium

C22H22F6N6O5 — CID 160548333

About 1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium

1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium (PubChem CID 160548333) has the molecular formula C22H22F6N6O5 and a molecular weight of 564.44 g/mol. Its IUPAC name is 1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium
• PubChem CID: 160548333
• Molecular Formula: C22H22F6N6O5
• Molecular Weight: 564.44 g/mol
• Exact Mass: 564.16
• IUPAC Name: 1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium
• SMILES: CC1C(=O)N(c2cc(C(F)(F)F)ccn2)C(=O)N1C.CC1C(=O)NC(=O)N1C.[O-][n+]1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C11H10F3N3O2.C6H4F3NO.C5H8N2O2/c1-6-9(18)17(10(19)16(6)2)8-5-7(3-4-15-8)11(12,13)14;7-6(8,9)5-1-3-10(11)4-2-5;1-3-4(8)6-5(9)7(3)2/h3-6H,1-2H3;1-4H;3H,1-2H3,(H,6,8,9)
• InChIKey: QXSNIXGUXMBBFZ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 129.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.44
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium?

The IUPAC name of 1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium (CID 160548333) is 1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium.

What is the SMILES notation for 1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium?

The canonical SMILES for 1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium is CC1C(=O)N(c2cc(C(F)(F)F)ccn2)C(=O)N1C.CC1C(=O)NC(=O)N1C.[O-][n+]1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium?

The InChIKey is QXSNIXGUXMBBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2.C6H4F3NO.C5H8N2O2/c1-6-9(18)17(10(19)16(6)2)8-5-7(3-4-15-8)11(12,13)14;7-6(8,9)5-1-3-10(11)4-2-5;1-3-4(8)6-5(9)7(3)2/h3-6H,1-2H3;1-4H;3H,1-2H3,(H,6,8,9).

What are the key properties of 1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium?

1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium has a molecular weight of 564.44 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethylimidazolidine-2,4-dione;1,5-dimethyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidine-2,4-dione;1-oxido-4-(trifluoromethyl)pyridin-1-ium is sourced from PubChem (CID 160548333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).