[4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate

C11H11ClF3N3O4S — CID 87134571

IUPAC[4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nc(Cl)cc(N2CC3CCC(C2)O3)n1)C(F)(F)F
InChIInChI=1S/C11H11ClF3N3O4S/c12-8-3-9(18-4-6-1-2-7(5-18)21-6)17-10(16-8)22-23(19,20)11(13,14)15/h3,6-7H,1-2,4-5H2
InChIKeySEVDLPRHVFGLBY-UHFFFAOYSA-N
MW373.74 g/mol
LogP1.73
Rot. Bonds3

About [4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate

[4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate (PubChem CID 87134571) has the molecular formula C11H11ClF3N3O4S and a molecular weight of 373.74 g/mol. Its IUPAC name is [4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate
PubChem CID87134571
Molecular FormulaC11H11ClF3N3O4S
Molecular Weight373.74 g/mol
Exact Mass373.01
IUPAC Name[4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nc(Cl)cc(N2CC3CCC(C2)O3)n1)C(F)(F)F
InChIInChI=1S/C11H11ClF3N3O4S/c12-8-3-9(18-4-6-1-2-7(5-18)21-6)17-10(16-8)22-23(19,20)11(13,14)15/h3,6-7H,1-2,4-5H2
InChIKeySEVDLPRHVFGLBY-UHFFFAOYSA-N
XLogP1.73
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.74
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(1S,4S)-5-(6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 117688550
[4-Chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate;ethane
CID 144076526
4-[6-Chloro-2-(3,3-difluorocyclopentyl)oxypyrimidin-4-yl]morpholine
CID 162691506
N-methyl-N-[(4-methylsulfonylmorpholin-2-yl)methyl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 176387481
6-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767318
6-chloro-N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767320
6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767324
3-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 106768031
3-(2,6-Dichloro-pyrimidin-4-yl)-8-oxa-3-aza-bicyclo[3.2.1]octane
CID 86665879
3-(4,6-Dichloro-pyrimidin-2-yl)-8-oxa-3-aza-bicyclo[3.2.1]octane
CID 86665880
3-(6-Chloro-2-iodo-pyrimidin-4-yl)-8-oxa-3-aza-bicyclo[3.2.1]octane
CID 86665883
3-[6-Chloro-2-(iodomethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 118891046

Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate (CID 87134571) is [4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1nc(Cl)cc(N2CC3CCC(C2)O3)n1)C(F)(F)F.
What is the InChIKey of [4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate?
The InChIKey is SEVDLPRHVFGLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O4S/c12-8-3-9(18-4-6-1-2-7(5-18)21-6)17-10(16-8)22-23(19,20)11(13,14)15/h3,6-7H,1-2,4-5H2.
What are the key properties of [4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate?
[4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate has a molecular weight of 373.74 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87134571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).