ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate

C13H18N2O5 — CID 54461614

IUPACethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate
SMILESCCOC(=O)C(Oc1nc(OC)cc(OC)n1)=C(C)C
InChIInChI=1S/C13H18N2O5/c1-6-19-12(16)11(8(2)3)20-13-14-9(17-4)7-10(15-13)18-5/h7H,6H2,1-5H3
InChIKeyXBZNLURHSJFPCU-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.73
Rot. Bonds6

About ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate

ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate (PubChem CID 54461614) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate
PubChem CID54461614
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate
SMILESCCOC(=O)C(Oc1nc(OC)cc(OC)n1)=C(C)C
InChIInChI=1S/C13H18N2O5/c1-6-19-12(16)11(8(2)3)20-13-14-9(17-4)7-10(15-13)18-5/h7H,6H2,1-5H3
InChIKeyXBZNLURHSJFPCU-UHFFFAOYSA-N
XLogP1.73
TPSA79.77 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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

diethyl (2R,3R)-2,3-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]butanedioate
CID 11038187
(4,6-dimethoxypyrimidin-2-yl) methyl carbonate
CID 67674533
ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate
CID 59864605
2-[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]ethyl ethyl carbonate
CID 141043320
ethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate
CID 14425834
ethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-pyridin-2-ylpropanoate
CID 67893398
diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate
CID 104573497
1-(4,6-dimethoxypyrimidin-2-yl)pentan-2-one
CID 115355584
N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide
CID 117058957
tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)acetate
CID 133060482
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
[3-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl] acetate
CID 134120094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate?
The IUPAC name of ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate (CID 54461614) is ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate.
What is the SMILES notation for ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate?
The canonical SMILES for ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate is CCOC(=O)C(Oc1nc(OC)cc(OC)n1)=C(C)C.
What is the InChIKey of ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate?
The InChIKey is XBZNLURHSJFPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-6-19-12(16)11(8(2)3)20-13-14-9(17-4)7-10(15-13)18-5/h7H,6H2,1-5H3.
What are the key properties of ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate?
ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate has a molecular weight of 282.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbut-2-enoate is sourced from PubChem (CID 54461614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).