1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C17H18F3N3O2S2 — CID 1152454

About 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 1152454) has the molecular formula C17H18F3N3O2S2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
• PubChem CID: 1152454
• Molecular Formula: C17H18F3N3O2S2
• Molecular Weight: 417.48 g/mol
• Exact Mass: 417.08
• IUPAC Name: 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
• SMILES: C[C@@H]1CN(C(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)C[C@@H](C)O1
• InChI: InChI=1S/C17H18F3N3O2S2/c1-10-7-23(8-11(2)25-10)15(24)9-27-16-21-12(13-4-3-5-26-13)6-14(22-16)17(18,19)20/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: CEEXXEHYNXCSCC-GHMZBOCLSA-N
• XLogP: 3.95
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.48
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?

The IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 1152454) is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?

The canonical SMILES for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is C[C@@H]1CN(C(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)C[C@@H](C)O1.

What is the InChIKey of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?

The InChIKey is CEEXXEHYNXCSCC-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H18F3N3O2S2/c1-10-7-23(8-11(2)25-10)15(24)9-27-16-21-12(13-4-3-5-26-13)6-14(22-16)17(18,19)20/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m1/s1.

What are the key properties of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 417.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 1152454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).