diethyl 2-pyrimidin-5-ylpropanedioate

C11H14N2O4 — CID 62490513

IUPACdiethyl 2-pyrimidin-5-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cncnc1
InChIInChI=1S/C11H14N2O4/c1-3-16-10(14)9(11(15)17-4-2)8-5-12-7-13-6-8/h5-7,9H,3-4H2,1-2H3
InChIKeyMSFHREOHYRTZDW-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.69
Rot. Bonds5

About diethyl 2-pyrimidin-5-ylpropanedioate

diethyl 2-pyrimidin-5-ylpropanedioate (PubChem CID 62490513) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is diethyl 2-pyrimidin-5-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-pyrimidin-5-ylpropanedioate
PubChem CID62490513
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namediethyl 2-pyrimidin-5-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cncnc1
InChIInChI=1S/C11H14N2O4/c1-3-16-10(14)9(11(15)17-4-2)8-5-12-7-13-6-8/h5-7,9H,3-4H2,1-2H3
InChIKeyMSFHREOHYRTZDW-UHFFFAOYSA-N
XLogP0.69
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-pyrimidin-5-ylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-pyrimidin-5-ylpropanedioate?
The IUPAC name of diethyl 2-pyrimidin-5-ylpropanedioate (CID 62490513) is diethyl 2-pyrimidin-5-ylpropanedioate.
What is the SMILES notation for diethyl 2-pyrimidin-5-ylpropanedioate?
The canonical SMILES for diethyl 2-pyrimidin-5-ylpropanedioate is CCOC(=O)C(C(=O)OCC)c1cncnc1.
What is the InChIKey of diethyl 2-pyrimidin-5-ylpropanedioate?
The InChIKey is MSFHREOHYRTZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-16-10(14)9(11(15)17-4-2)8-5-12-7-13-6-8/h5-7,9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-pyrimidin-5-ylpropanedioate?
diethyl 2-pyrimidin-5-ylpropanedioate has a molecular weight of 238.24 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pyrimidin-5-ylpropanedioate is sourced from PubChem (CID 62490513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).