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

C17H15ClF4N2O4S — CID 151095401

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

3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid (PubChem CID 151095401) has the molecular formula C17H15ClF4N2O4S and a molecular weight of 454.83 g/mol. Its IUPAC name is 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid
• PubChem CID: 151095401
• Molecular Formula: C17H15ClF4N2O4S
• Molecular Weight: 454.83 g/mol
• Exact Mass: 454.04
• IUPAC Name: 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid
• SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2cc(SCC(C)(C)C(=O)O)c(Cl)cc2F)c1=O
• InChI: InChI=1S/C17H15ClF4N2O4S/c1-16(2,14(26)27)7-29-11-5-10(9(19)4-8(11)18)24-13(25)6-12(17(20,21)22)23(3)15(24)28/h4-6H,7H2,1-3H3,(H,26,27)
• InChIKey: MMZRTBJAFAZACE-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 81.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.83
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid (CID 151095401) is 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid.

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

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

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

The InChIKey is MMZRTBJAFAZACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N2O4S/c1-16(2,14(26)27)7-29-11-5-10(9(19)4-8(11)18)24-13(25)6-12(17(20,21)22)23(3)15(24)28/h4-6H,7H2,1-3H3,(H,26,27).

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

3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid has a molecular weight of 454.83 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 151095401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).