2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid

C22H23ClF4N2O6S — CID 150651575

About 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid

2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid (PubChem CID 150651575) has the molecular formula C22H23ClF4N2O6S and a molecular weight of 554.95 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid
• PubChem CID: 150651575
• Molecular Formula: C22H23ClF4N2O6S
• Molecular Weight: 554.95 g/mol
• Exact Mass: 554.09
• IUPAC Name: 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid
• SMILES: CCOC(=O)CCC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)(C(=O)O)C(C)C
• InChI: InChI=1S/C22H23ClF4N2O6S/c1-5-35-18(31)6-7-21(11(2)3,19(32)33)36-15-9-14(13(24)8-12(15)23)29-17(30)10-16(22(25,26)27)28(4)20(29)34/h8-11H,5-7H2,1-4H3,(H,32,33)
• InChIKey: JBZCDSLGTICJCN-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 107.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.95
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid?

The IUPAC name of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid (CID 150651575) is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid.

What is the SMILES notation for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid?

The canonical SMILES for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid is CCOC(=O)CCC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)(C(=O)O)C(C)C.

What is the InChIKey of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid?

The InChIKey is JBZCDSLGTICJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N2O6S/c1-5-35-18(31)6-7-21(11(2)3,19(32)33)36-15-9-14(13(24)8-12(15)23)29-17(30)10-16(22(25,26)27)28(4)20(29)34/h8-11H,5-7H2,1-4H3,(H,32,33).

What are the key properties of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid?

2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid has a molecular weight of 554.95 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid is sourced from PubChem (CID 150651575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).