diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate

C13H18N2O6 — CID 59750607

IUPACdiethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cnc(OC)nc1OC
InChIInChI=1S/C13H18N2O6/c1-5-20-11(16)9(12(17)21-6-2)8-7-14-13(19-4)15-10(8)18-3/h7,9H,5-6H2,1-4H3
InChIKeyAIPJEACPKUSHBC-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.70
Rot. Bonds7

About diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate

diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate (PubChem CID 59750607) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate
PubChem CID59750607
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Namediethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cnc(OC)nc1OC
InChIInChI=1S/C13H18N2O6/c1-5-20-11(16)9(12(17)21-6-2)8-7-14-13(19-4)15-10(8)18-3/h7,9H,5-6H2,1-4H3
InChIKeyAIPJEACPKUSHBC-UHFFFAOYSA-N
XLogP0.70
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate 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-(2,4-dimethoxypyrimidin-5-yl)propanedioate?
The IUPAC name of diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate (CID 59750607) is diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate?
The canonical SMILES for diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cnc(OC)nc1OC.
What is the InChIKey of diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate?
The InChIKey is AIPJEACPKUSHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-5-20-11(16)9(12(17)21-6-2)8-7-14-13(19-4)15-10(8)18-3/h7,9H,5-6H2,1-4H3.
What are the key properties of diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate?
diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate has a molecular weight of 298.30 g/mol, XLogP of 0.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate is sourced from PubChem (CID 59750607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).