5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

C11H13ClFN3O — CID 167859720

IUPAC5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CC3CCC(F)(C3)C2)ncc1Cl
InChIInChI=1S/C11H13ClFN3O/c12-8-4-14-10(15-9(8)17)16-5-7-1-2-11(13,3-7)6-16/h4,7H,1-3,5-6H2,(H,14,15,17)
InChIKeyRYMXPIJJMXCVPE-UHFFFAOYSA-N
MW257.70 g/mol
LogP1.75
Rot. Bonds1

About 5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (PubChem CID 167859720) has the molecular formula C11H13ClFN3O and a molecular weight of 257.70 g/mol. Its IUPAC name is 5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
PubChem CID167859720
Molecular FormulaC11H13ClFN3O
Molecular Weight257.70 g/mol
Exact Mass257.07
IUPAC Name5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CC3CCC(F)(C3)C2)ncc1Cl
InChIInChI=1S/C11H13ClFN3O/c12-8-4-14-10(15-9(8)17)16-5-7-1-2-11(13,3-7)6-16/h4,7H,1-3,5-6H2,(H,14,15,17)
InChIKeyRYMXPIJJMXCVPE-UHFFFAOYSA-N
XLogP1.75
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (CID 167859720) is 5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is O=c1[nH]c(N2CC3CCC(F)(C3)C2)ncc1Cl.
What is the InChIKey of 5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is RYMXPIJJMXCVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3O/c12-8-4-14-10(15-9(8)17)16-5-7-1-2-11(13,3-7)6-16/h4,7H,1-3,5-6H2,(H,14,15,17).
What are the key properties of 5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 257.70 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 167859720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).