2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid

C11H13ClFN3O3 — CID 130234304

IUPAC2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ncnc(Cl)c2F)CC1
InChIInChI=1S/C11H13ClFN3O3/c12-10-9(13)11(15-6-14-10)16-3-1-7(2-4-16)19-5-8(17)18/h6-7H,1-5H2,(H,17,18)
InChIKeyUDVWAASDWWYPRP-UHFFFAOYSA-N
MW289.69 g/mol
LogP1.34
Rot. Bonds4

About 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid

2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid (PubChem CID 130234304) has the molecular formula C11H13ClFN3O3 and a molecular weight of 289.69 g/mol. Its IUPAC name is 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid
PubChem CID130234304
Molecular FormulaC11H13ClFN3O3
Molecular Weight289.69 g/mol
Exact Mass289.06
IUPAC Name2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ncnc(Cl)c2F)CC1
InChIInChI=1S/C11H13ClFN3O3/c12-10-9(13)11(15-6-14-10)16-3-1-7(2-4-16)19-5-8(17)18/h6-7H,1-5H2,(H,17,18)
InChIKeyUDVWAASDWWYPRP-UHFFFAOYSA-N
XLogP1.34
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid (CID 130234304) is 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(c2ncnc(Cl)c2F)CC1.
What is the InChIKey of 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid?
The InChIKey is UDVWAASDWWYPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3O3/c12-10-9(13)11(15-6-14-10)16-3-1-7(2-4-16)19-5-8(17)18/h6-7H,1-5H2,(H,17,18).
What are the key properties of 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid?
2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid has a molecular weight of 289.69 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 130234304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).