oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate

C22H23ClF4N2O5S — CID 155165138

About oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate

oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate (PubChem CID 155165138) has the molecular formula C22H23ClF4N2O5S and a molecular weight of 538.95 g/mol. Its IUPAC name is oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate.

Molecular Properties

• Compound Name: oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate
• PubChem CID: 155165138
• Molecular Formula: C22H23ClF4N2O5S
• Molecular Weight: 538.95 g/mol
• Exact Mass: 538.10
• IUPAC Name: oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate
• SMILES: CCC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)OCC1CCCCO1
• InChI: InChI=1S/C22H23ClF4N2O5S/c1-3-16(20(31)34-11-12-6-4-5-7-33-12)35-17-9-15(14(24)8-13(17)23)29-19(30)10-18(22(25,26)27)28(2)21(29)32/h8-10,12,16H,3-7,11H2,1-2H3
• InChIKey: JGTAMWDOWYYORA-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 79.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.95
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate (CID 155165138) is oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate.

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

The canonical SMILES for oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate is CCC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)OCC1CCCCO1.

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

The InChIKey is JGTAMWDOWYYORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N2O5S/c1-3-16(20(31)34-11-12-6-4-5-7-33-12)35-17-9-15(14(24)8-13(17)23)29-19(30)10-18(22(25,26)27)28(2)21(29)32/h8-10,12,16H,3-7,11H2,1-2H3.

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

oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate has a molecular weight of 538.95 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate is sourced from PubChem (CID 155165138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).