tert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate

C12H17ClN2O3 — CID 118095718

IUPACtert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate
SMILESCCc1nc(Cl)ncc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C12H17ClN2O3/c1-5-8-9(6-14-11(13)15-8)17-7-10(16)18-12(2,3)4/h6H,5,7H2,1-4H3
InChIKeyGOOZMXYIWCBXQB-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate

tert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate (PubChem CID 118095718) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is tert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate
PubChem CID118095718
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Nametert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate
SMILESCCc1nc(Cl)ncc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C12H17ClN2O3/c1-5-8-9(6-14-11(13)15-8)17-7-10(16)18-12(2,3)4/h6H,5,7H2,1-4H3
InChIKeyGOOZMXYIWCBXQB-UHFFFAOYSA-N
XLogP2.41
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate?
The IUPAC name of tert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate (CID 118095718) is tert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate.
What is the SMILES notation for tert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate?
The canonical SMILES for tert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate is CCc1nc(Cl)ncc1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate?
The InChIKey is GOOZMXYIWCBXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-5-8-9(6-14-11(13)15-8)17-7-10(16)18-12(2,3)4/h6H,5,7H2,1-4H3.
What are the key properties of tert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate?
tert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate has a molecular weight of 272.73 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloro-4-ethylpyrimidin-5-yl)oxyacetate is sourced from PubChem (CID 118095718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).