diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate

C13H18N2O5 — CID 104573497

IUPACdiethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(C)cc(OC)n1
InChIInChI=1S/C13H18N2O5/c1-5-19-12(16)10(13(17)20-6-2)11-14-8(3)7-9(15-11)18-4/h7,10H,5-6H2,1-4H3
InChIKeyGBGPBWKKSGSWBJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.00
Rot. Bonds6

About diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate

diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate (PubChem CID 104573497) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate
PubChem CID104573497
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Namediethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(C)cc(OC)n1
InChIInChI=1S/C13H18N2O5/c1-5-19-12(16)10(13(17)20-6-2)11-14-8(3)7-9(15-11)18-4/h7,10H,5-6H2,1-4H3
InChIKeyGBGPBWKKSGSWBJ-UHFFFAOYSA-N
XLogP1.00
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate?
The IUPAC name of diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate (CID 104573497) is diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1nc(C)cc(OC)n1.
What is the InChIKey of diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate?
The InChIKey is GBGPBWKKSGSWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-5-19-12(16)10(13(17)20-6-2)11-14-8(3)7-9(15-11)18-4/h7,10H,5-6H2,1-4H3.
What are the key properties of diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate?
diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate has a molecular weight of 282.30 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate is sourced from PubChem (CID 104573497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).