2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate

C21H16ClF4N3O6 — CID 151638528

About 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate

2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate (PubChem CID 151638528) has the molecular formula C21H16ClF4N3O6 and a molecular weight of 517.82 g/mol. Its IUPAC name is 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate
• PubChem CID: 151638528
• Molecular Formula: C21H16ClF4N3O6
• Molecular Weight: 517.82 g/mol
• Exact Mass: 517.07
• IUPAC Name: 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate
• SMILES: CC(=O)OCCOc1ccccc1Oc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
• InChI: InChI=1S/C21H16ClF4N3O6/c1-11(30)33-7-8-34-14-5-3-4-6-15(14)35-19-12(22)9-13(23)18(27-19)29-17(31)10-16(21(24,25)26)28(2)20(29)32/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: QSAKUKUTOKKSTH-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 101.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.82
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate?

The IUPAC name of 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate (CID 151638528) is 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate.

What is the SMILES notation for 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate?

The canonical SMILES for 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate is CC(=O)OCCOc1ccccc1Oc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.

What is the InChIKey of 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate?

The InChIKey is QSAKUKUTOKKSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O6/c1-11(30)33-7-8-34-14-5-3-4-6-15(14)35-19-12(22)9-13(23)18(27-19)29-17(31)10-16(21(24,25)26)28(2)20(29)32/h3-6,9-10H,7-8H2,1-2H3.

What are the key properties of 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate?

2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate has a molecular weight of 517.82 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate is sourced from PubChem (CID 151638528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).