2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

C15H19F3N6OS — CID 155798535

IUPAC2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCSc1nc(C)c(C)c(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1
InChIInChI=1S/C15H19F3N6OS/c1-9-10(2)19-14(26-3)20-12(9)24-6-4-23(5-7-24)8-11-21-22-13(25-11)15(16,17)18/h4-8H2,1-3H3
InChIKeyKYKHVKKCIDFGQQ-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.54
Rot. Bonds4

About 2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 155798535) has the molecular formula C15H19F3N6OS and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID155798535
Molecular FormulaC15H19F3N6OS
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Name2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCSc1nc(C)c(C)c(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1
InChIInChI=1S/C15H19F3N6OS/c1-9-10(2)19-14(26-3)20-12(9)24-6-4-23(5-7-24)8-11-21-22-13(25-11)15(16,17)18/h4-8H2,1-3H3
InChIKeyKYKHVKKCIDFGQQ-UHFFFAOYSA-N
XLogP2.54
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 155798535) is 2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is CSc1nc(C)c(C)c(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1.
What is the InChIKey of 2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is KYKHVKKCIDFGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6OS/c1-9-10(2)19-14(26-3)20-12(9)24-6-4-23(5-7-24)8-11-21-22-13(25-11)15(16,17)18/h4-8H2,1-3H3.
What are the key properties of 2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 388.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 155798535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).