4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate

C21H19ClF4N2O6S — CID 153392545

About 4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate

4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate (PubChem CID 153392545) has the molecular formula C21H19ClF4N2O6S and a molecular weight of 538.90 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate.

Molecular Properties

• Compound Name: 4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate
• PubChem CID: 153392545
• Molecular Formula: C21H19ClF4N2O6S
• Molecular Weight: 538.90 g/mol
• Exact Mass: 538.06
• IUPAC Name: 4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCOC(=O)CSc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
• InChI: InChI=1S/C21H19ClF4N2O6S/c1-3-18(30)33-6-4-5-7-34-19(31)11-35-15-9-14(13(23)8-12(15)22)28-17(29)10-16(21(24,25)26)27(2)20(28)32/h3,8-10H,1,4-7,11H2,2H3
• InChIKey: APWYYWMCTLFWIK-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 96.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.90
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate?

The IUPAC name of 4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate (CID 153392545) is 4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate.

What is the SMILES notation for 4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate?

The canonical SMILES for 4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate is C=CC(=O)OCCCCOC(=O)CSc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.

What is the InChIKey of 4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate?

The InChIKey is APWYYWMCTLFWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N2O6S/c1-3-18(30)33-6-4-5-7-34-19(31)11-35-15-9-14(13(23)8-12(15)22)28-17(29)10-16(21(24,25)26)27(2)20(28)32/h3,8-10H,1,4-7,11H2,2H3.

What are the key properties of 4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate?

4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate has a molecular weight of 538.90 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate is sourced from PubChem (CID 153392545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).