ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate

C11H14N2O5 — CID 59864605

IUPACethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1nc(OC)cc(OC)n1
InChIInChI=1S/C11H14N2O5/c1-4-18-10(15)5-7(14)11-12-8(16-2)6-9(13-11)17-3/h6H,4-5H2,1-3H3
InChIKeyWCEOXAKMNOMPGI-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.63
Rot. Bonds6

About ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate

ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate (PubChem CID 59864605) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate
PubChem CID59864605
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nameethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1nc(OC)cc(OC)n1
InChIInChI=1S/C11H14N2O5/c1-4-18-10(15)5-7(14)11-12-8(16-2)6-9(13-11)17-3/h6H,4-5H2,1-3H3
InChIKeyWCEOXAKMNOMPGI-UHFFFAOYSA-N
XLogP0.63
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.63
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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Related Compounds

diethyl (2R,3R)-2,3-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]butanedioate
CID 11038187
ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844
diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate
CID 104573497
ethyl 2-[(4-methoxy-6-methylpyrimidin-2-yl)-propylamino]acetate
CID 112706252
ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
CID 158865973
butane;diethyl propanedioate
CID 87110467
ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate
CID 88921815
ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate
CID 170986768
ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate
CID 54461614
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 22059303

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate (CID 59864605) is ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1nc(OC)cc(OC)n1.
What is the InChIKey of ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate?
The InChIKey is WCEOXAKMNOMPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-4-18-10(15)5-7(14)11-12-8(16-2)6-9(13-11)17-3/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate?
ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate has a molecular weight of 254.24 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate is sourced from PubChem (CID 59864605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).