diethyl 2-(5-fluoropyrimidin-4-yl)propanedioate

C11H13FN2O4 — CID 67382762

IUPACdiethyl 2-(5-fluoropyrimidin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncncc1F
InChIInChI=1S/C11H13FN2O4/c1-3-17-10(15)8(11(16)18-4-2)9-7(12)5-13-6-14-9/h5-6,8H,3-4H2,1-2H3
InChIKeyLHTPPSLHTTXCOO-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.83
Rot. Bonds5

About diethyl 2-(5-fluoropyrimidin-4-yl)propanedioate

diethyl 2-(5-fluoropyrimidin-4-yl)propanedioate (PubChem CID 67382762) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is diethyl 2-(5-fluoropyrimidin-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-fluoropyrimidin-4-yl)propanedioate
PubChem CID67382762
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Namediethyl 2-(5-fluoropyrimidin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncncc1F
InChIInChI=1S/C11H13FN2O4/c1-3-17-10(15)8(11(16)18-4-2)9-7(12)5-13-6-14-9/h5-6,8H,3-4H2,1-2H3
InChIKeyLHTPPSLHTTXCOO-UHFFFAOYSA-N
XLogP0.83
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.83
H-Bond Donors ≤ 50
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-fluoropyrimidin-4-yl)propanedioate?
The IUPAC name of diethyl 2-(5-fluoropyrimidin-4-yl)propanedioate (CID 67382762) is diethyl 2-(5-fluoropyrimidin-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5-fluoropyrimidin-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(5-fluoropyrimidin-4-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ncncc1F.
What is the InChIKey of diethyl 2-(5-fluoropyrimidin-4-yl)propanedioate?
The InChIKey is LHTPPSLHTTXCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-3-17-10(15)8(11(16)18-4-2)9-7(12)5-13-6-14-9/h5-6,8H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(5-fluoropyrimidin-4-yl)propanedioate?
diethyl 2-(5-fluoropyrimidin-4-yl)propanedioate has a molecular weight of 256.23 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-fluoropyrimidin-4-yl)propanedioate is sourced from PubChem (CID 67382762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).