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

C16H19F3N6OS — CID 155798621

IUPAC2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCSc1nc(C2CC2)cc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1
InChIInChI=1S/C16H19F3N6OS/c1-27-15-20-11(10-2-3-10)8-12(21-15)25-6-4-24(5-7-25)9-13-22-23-14(26-13)16(17,18)19/h8,10H,2-7,9H2,1H3
InChIKeyUCOUQYHMTFAMED-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.80
Rot. Bonds5

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

2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 155798621) has the molecular formula C16H19F3N6OS and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID155798621
Molecular FormulaC16H19F3N6OS
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCSc1nc(C2CC2)cc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1
InChIInChI=1S/C16H19F3N6OS/c1-27-15-20-11(10-2-3-10)8-12(21-15)25-6-4-24(5-7-25)9-13-22-23-14(26-13)16(17,18)19/h8,10H,2-7,9H2,1H3
InChIKeyUCOUQYHMTFAMED-UHFFFAOYSA-N
XLogP2.80
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 155798621) is 2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is CSc1nc(C2CC2)cc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1.
What is the InChIKey of 2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is UCOUQYHMTFAMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6OS/c1-27-15-20-11(10-2-3-10)8-12(21-15)25-6-4-24(5-7-25)9-13-22-23-14(26-13)16(17,18)19/h8,10H,2-7,9H2,1H3.
What are the key properties of 2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 400.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-cyclopropyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 155798621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).