6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one

C11H11ClFN3O — CID 172608383

IUPAC6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one
SMILESO=C1CN(c2nc(Cl)ncc2F)CC12CCC2
InChIInChI=1S/C11H11ClFN3O/c12-10-14-4-7(13)9(15-10)16-5-8(17)11(6-16)2-1-3-11/h4H,1-3,5-6H2
InChIKeyAHIRLNYUNKXWNJ-UHFFFAOYSA-N
MW255.68 g/mol
LogP1.83
Rot. Bonds1

About 6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one

6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one (PubChem CID 172608383) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is 6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one
PubChem CID172608383
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC Name6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one
SMILESO=C1CN(c2nc(Cl)ncc2F)CC12CCC2
InChIInChI=1S/C11H11ClFN3O/c12-10-14-4-7(13)9(15-10)16-5-8(17)11(6-16)2-1-3-11/h4H,1-3,5-6H2
InChIKeyAHIRLNYUNKXWNJ-UHFFFAOYSA-N
XLogP1.83
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one?
The IUPAC name of 6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one (CID 172608383) is 6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one.
What is the SMILES notation for 6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one?
The canonical SMILES for 6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one is O=C1CN(c2nc(Cl)ncc2F)CC12CCC2.
What is the InChIKey of 6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one?
The InChIKey is AHIRLNYUNKXWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c12-10-14-4-7(13)9(15-10)16-5-8(17)11(6-16)2-1-3-11/h4H,1-3,5-6H2.
What are the key properties of 6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one?
6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one has a molecular weight of 255.68 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one is sourced from PubChem (CID 172608383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).