5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane

C10H10F3N3S — CID 122270230

IUPAC5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccnc(N2CC3CC2CS3)n1
InChIInChI=1S/C10H10F3N3S/c11-10(12,13)8-1-2-14-9(15-8)16-4-7-3-6(16)5-17-7/h1-2,6-7H,3-5H2
InChIKeyWYQSNXMFYXGRLK-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.19
Rot. Bonds1

About 5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane

5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane (PubChem CID 122270230) has the molecular formula C10H10F3N3S and a molecular weight of 261.27 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane
PubChem CID122270230
Molecular FormulaC10H10F3N3S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccnc(N2CC3CC2CS3)n1
InChIInChI=1S/C10H10F3N3S/c11-10(12,13)8-1-2-14-9(15-8)16-4-7-3-6(16)5-17-7/h1-2,6-7H,3-5H2
InChIKeyWYQSNXMFYXGRLK-UHFFFAOYSA-N
XLogP2.19
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 166068939
5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane
CID 122270217
2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 128978294
(2S,4S)-4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 128978423
(3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 124738521
5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 146077895
(2S)-2-methylpiperazine;2-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 158105761
N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]cyclopropanamine
CID 64585888
2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 97012968
(3S,4S)-4-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 122064060
2-[2-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3-thiazole
CID 75369788
2-[(2R)-2-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3-thiazole
CID 97186315

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane (CID 122270230) is 5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane is FC(F)(F)c1ccnc(N2CC3CC2CS3)n1.
What is the InChIKey of 5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane?
The InChIKey is WYQSNXMFYXGRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3S/c11-10(12,13)8-1-2-14-9(15-8)16-4-7-3-6(16)5-17-7/h1-2,6-7H,3-5H2.
What are the key properties of 5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane?
5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane has a molecular weight of 261.27 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 122270230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).