4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine

C18H20F3N3OS — CID 45169939

IUPAC4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine
SMILESCSc1ncc(CN2CCOC(Cc3cccc(C(F)(F)F)c3)C2)cn1
InChIInChI=1S/C18H20F3N3OS/c1-26-17-22-9-14(10-23-17)11-24-5-6-25-16(12-24)8-13-3-2-4-15(7-13)18(19,20)21/h2-4,7,9-10,16H,5-6,8,11-12H2,1H3
InChIKeyCQKNTPVBYIOQMA-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.66
Rot. Bonds5

About 4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine

4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine (PubChem CID 45169939) has the molecular formula C18H20F3N3OS and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine
PubChem CID45169939
Molecular FormulaC18H20F3N3OS
Molecular Weight383.44 g/mol
Exact Mass383.13
IUPAC Name4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine
SMILESCSc1ncc(CN2CCOC(Cc3cccc(C(F)(F)F)c3)C2)cn1
InChIInChI=1S/C18H20F3N3OS/c1-26-17-22-9-14(10-23-17)11-24-5-6-25-16(12-24)8-13-3-2-4-15(7-13)18(19,20)21/h2-4,7,9-10,16H,5-6,8,11-12H2,1H3
InChIKeyCQKNTPVBYIOQMA-UHFFFAOYSA-N
XLogP3.66
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine?
The IUPAC name of 4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine (CID 45169939) is 4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine.
What is the SMILES notation for 4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine?
The canonical SMILES for 4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine is CSc1ncc(CN2CCOC(Cc3cccc(C(F)(F)F)c3)C2)cn1.
What is the InChIKey of 4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine?
The InChIKey is CQKNTPVBYIOQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3OS/c1-26-17-22-9-14(10-23-17)11-24-5-6-25-16(12-24)8-13-3-2-4-15(7-13)18(19,20)21/h2-4,7,9-10,16H,5-6,8,11-12H2,1H3.
What are the key properties of 4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine?
4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine has a molecular weight of 383.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]morpholine is sourced from PubChem (CID 45169939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).