2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropyl-3-(oxolan-2-yl)propanoic acid

C22H21ClF4N2O5S — CID 155224982

About 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropyl-3-(oxolan-2-yl)propanoic acid

2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropyl-3-(oxolan-2-yl)propanoic acid (PubChem CID 155224982) has the molecular formula C22H21ClF4N2O5S and a molecular weight of 536.93 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropyl-3-(oxolan-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropyl-3-(oxolan-2-yl)propanoic acid
• PubChem CID: 155224982
• Molecular Formula: C22H21ClF4N2O5S
• Molecular Weight: 536.93 g/mol
• Exact Mass: 536.08
• IUPAC Name: 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropyl-3-(oxolan-2-yl)propanoic acid
• SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2cc(SC(CC3CCCO3)(C(=O)O)C3CC3)c(Cl)cc2F)c1=O
• InChI: InChI=1S/C22H21ClF4N2O5S/c1-28-17(22(25,26)27)9-18(30)29(20(28)33)15-8-16(13(23)7-14(15)24)35-21(19(31)32,11-4-5-11)10-12-3-2-6-34-12/h7-9,11-12H,2-6,10H2,1H3,(H,31,32)
• InChIKey: QLPBKIQIADZTMM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 90.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.93
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-2-cyclopropyl-3-(oxolan-2-yl)propanoic acid?

The IUPAC name of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropyl-3-(oxolan-2-yl)propanoic acid (CID 155224982) is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropyl-3-(oxolan-2-yl)propanoic 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-2-cyclopropyl-3-(oxolan-2-yl)propanoic acid?

The canonical SMILES for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropyl-3-(oxolan-2-yl)propanoic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(SC(CC3CCCO3)(C(=O)O)C3CC3)c(Cl)cc2F)c1=O.

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

The InChIKey is QLPBKIQIADZTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N2O5S/c1-28-17(22(25,26)27)9-18(30)29(20(28)33)15-8-16(13(23)7-14(15)24)35-21(19(31)32,11-4-5-11)10-12-3-2-6-34-12/h7-9,11-12H,2-6,10H2,1H3,(H,31,32).

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

2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropyl-3-(oxolan-2-yl)propanoic acid has a molecular weight of 536.93 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-2-cyclopropyl-3-(oxolan-2-yl)propanoic acid is sourced from PubChem (CID 155224982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).