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

C16H11ClF4N6O5 — CID 87956339

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

[5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate (PubChem CID 87956339) has the molecular formula C16H11ClF4N6O5 and a molecular weight of 478.75 g/mol. Its IUPAC name is [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate.

Molecular Properties

• Compound Name: [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate
• PubChem CID: 87956339
• Molecular Formula: C16H11ClF4N6O5
• Molecular Weight: 478.75 g/mol
• Exact Mass: 478.04
• IUPAC Name: [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate
• SMILES: CC(=O)On1nnc(COc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)n1
• InChI: InChI=1S/C16H11ClF4N6O5/c1-7(28)32-27-23-13(22-24-27)6-31-11-4-10(9(18)3-8(11)17)26-14(29)5-12(16(19,20)21)25(2)15(26)30/h3-5H,6H2,1-2H3
• InChIKey: RIPYZPGQOZTVHE-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 123.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.75
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate (CID 87956339) is [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate.

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

The canonical SMILES for [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate is CC(=O)On1nnc(COc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)n1.

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

The InChIKey is RIPYZPGQOZTVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N6O5/c1-7(28)32-27-23-13(22-24-27)6-31-11-4-10(9(18)3-8(11)17)26-14(29)5-12(16(19,20)21)25(2)15(26)30/h3-5H,6H2,1-2H3.

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

[5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate has a molecular weight of 478.75 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate is sourced from PubChem (CID 87956339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).