diethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate

C11H13ClN2O5 — CID 136972229

IUPACdiethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H13ClN2O5/c1-3-18-10(16)6(11(17)19-4-2)8-7(12)9(15)14-5-13-8/h5-6H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyYXCXJKNXSBBPHG-UHFFFAOYSA-N
MW288.69 g/mol
LogP0.63
Rot. Bonds5

About diethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate

diethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate (PubChem CID 136972229) has the molecular formula C11H13ClN2O5 and a molecular weight of 288.69 g/mol. Its IUPAC name is diethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate
PubChem CID136972229
Molecular FormulaC11H13ClN2O5
Molecular Weight288.69 g/mol
Exact Mass288.05
IUPAC Namediethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H13ClN2O5/c1-3-18-10(16)6(11(17)19-4-2)8-7(12)9(15)14-5-13-8/h5-6H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyYXCXJKNXSBBPHG-UHFFFAOYSA-N
XLogP0.63
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate?
The IUPAC name of diethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate (CID 136972229) is diethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of diethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate?
The InChIKey is YXCXJKNXSBBPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5/c1-3-18-10(16)6(11(17)19-4-2)8-7(12)9(15)14-5-13-8/h5-6H,3-4H2,1-2H3,(H,13,14,15).
What are the key properties of diethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate?
diethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate has a molecular weight of 288.69 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)propanedioate is sourced from PubChem (CID 136972229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).