5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

C17H15F3N4O3S — CID 135922205

IUPAC5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)[nH]c(=O)c1CCO
InChIInChI=1S/C17H15F3N4O3S/c1-9-12(5-6-25)15(26)23-16(21-9)28-8-13-22-14(24-27-13)10-3-2-4-11(7-10)17(18,19)20/h2-4,7,25H,5-6,8H2,1H3,(H,21,23,26)
InChIKeyFGBJPNOHLAWVBY-UHFFFAOYSA-N
MW412.39 g/mol
LogP2.97
Rot. Bonds6

About 5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135922205) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135922205
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC Name5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)[nH]c(=O)c1CCO
InChIInChI=1S/C17H15F3N4O3S/c1-9-12(5-6-25)15(26)23-16(21-9)28-8-13-22-14(24-27-13)10-3-2-4-11(7-10)17(18,19)20/h2-4,7,25H,5-6,8H2,1H3,(H,21,23,26)
InChIKeyFGBJPNOHLAWVBY-UHFFFAOYSA-N
XLogP2.97
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135922204
3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741641
5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18136131
4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191685
5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 30407889
2-[[4-amino-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 55483409
2-(3,5-dimethylphenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46691356
2-[3-(3-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 68846646
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741692
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46691044
3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243114
5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 43038773

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 135922205) is 5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is Cc1nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)[nH]c(=O)c1CCO.
What is the InChIKey of 5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is FGBJPNOHLAWVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c1-9-12(5-6-25)15(26)23-16(21-9)28-8-13-22-14(24-27-13)10-3-2-4-11(7-10)17(18,19)20/h2-4,7,25H,5-6,8H2,1H3,(H,21,23,26).
What are the key properties of 5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 412.39 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135922205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).