chloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate

C8H9ClN2O3 — CID 136646305

IUPACchloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate
SMILESCCc1nc(CC(=O)OCl)cc(=O)[nH]1
InChIInChI=1S/C8H9ClN2O3/c1-2-6-10-5(3-7(12)11-6)4-8(13)14-9/h3H,2,4H2,1H3,(H,10,11,12)
InChIKeyWKMIJXDGLPAKON-UHFFFAOYSA-N
MW216.62 g/mol
LogP0.57
Rot. Bonds3

About chloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate

chloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate (PubChem CID 136646305) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is chloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate.

Molecular Properties

Compound Namechloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate
PubChem CID136646305
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Namechloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate
SMILESCCc1nc(CC(=O)OCl)cc(=O)[nH]1
InChIInChI=1S/C8H9ClN2O3/c1-2-6-10-5(3-7(12)11-6)4-8(13)14-9/h3H,2,4H2,1H3,(H,10,11,12)
InChIKeyWKMIJXDGLPAKON-UHFFFAOYSA-N
XLogP0.57
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of chloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate?
The IUPAC name of chloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate (CID 136646305) is chloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate.
What is the SMILES notation for chloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate?
The canonical SMILES for chloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate is CCc1nc(CC(=O)OCl)cc(=O)[nH]1.
What is the InChIKey of chloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate?
The InChIKey is WKMIJXDGLPAKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-2-6-10-5(3-7(12)11-6)4-8(13)14-9/h3H,2,4H2,1H3,(H,10,11,12).
What are the key properties of chloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate?
chloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate has a molecular weight of 216.62 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate is sourced from PubChem (CID 136646305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).