2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine

C16H16F3N3O4S — CID 3846157

IUPAC2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCOC(COc2ncccn2)C1
InChIInChI=1S/C16H16F3N3O4S/c17-16(18,19)12-2-4-14(5-3-12)27(23,24)22-8-9-25-13(10-22)11-26-15-20-6-1-7-21-15/h1-7,13H,8-11H2
InChIKeyBGUOUTMSWQWXDJ-UHFFFAOYSA-N
MW403.38 g/mol
LogP1.96
Rot. Bonds5

About 2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine

2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine (PubChem CID 3846157) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine
PubChem CID3846157
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Name2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCOC(COc2ncccn2)C1
InChIInChI=1S/C16H16F3N3O4S/c17-16(18,19)12-2-4-14(5-3-12)27(23,24)22-8-9-25-13(10-22)11-26-15-20-6-1-7-21-15/h1-7,13H,8-11H2
InChIKeyBGUOUTMSWQWXDJ-UHFFFAOYSA-N
XLogP1.96
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine?
The IUPAC name of 2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine (CID 3846157) is 2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine?
The canonical SMILES for 2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCOC(COc2ncccn2)C1.
What is the InChIKey of 2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine?
The InChIKey is BGUOUTMSWQWXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c17-16(18,19)12-2-4-14(5-3-12)27(23,24)22-8-9-25-13(10-22)11-26-15-20-6-1-7-21-15/h1-7,13H,8-11H2.
What are the key properties of 2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine?
2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine has a molecular weight of 403.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-2-yloxymethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 3846157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).