ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate

C12H20N2O3 — CID 45118146

IUPACethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate
SMILESCCOOC(=O)CC1N=C(C)C=C(C)N1CC
InChIInChI=1S/C12H20N2O3/c1-5-14-10(4)7-9(3)13-11(14)8-12(15)17-16-6-2/h7,11H,5-6,8H2,1-4H3
InChIKeyYHOWCVOGOAOHLG-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.90
Rot. Bonds5

About ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate

ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate (PubChem CID 45118146) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate.

Molecular Properties

Compound Nameethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate
PubChem CID45118146
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate
SMILESCCOOC(=O)CC1N=C(C)C=C(C)N1CC
InChIInChI=1S/C12H20N2O3/c1-5-14-10(4)7-9(3)13-11(14)8-12(15)17-16-6-2/h7,11H,5-6,8H2,1-4H3
InChIKeyYHOWCVOGOAOHLG-UHFFFAOYSA-N
XLogP1.90
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-(4,6-Dimethyl-2-oxo-2H-pyrimidin-1-yl)-propionic acid
CID 6484627
2-Ethoxycarbonylmethyl-2-hydroxy-1,4,6-trimethyl-1,2-dihydropyrimidine
CID 11543140
Ethyl 2-(1-ethyl-2-hydroxy-4,6-dimethyl-1,2-dihydropyrimidin-2-yl)acetate
CID 121227490
3-(4,6-Dimethyl-2-oxopyrimidin-1-yl)propanoate
CID 6936021
Methyl 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
CID 28940050
Ethyl 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
CID 43365424
Methyl 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpropanoate
CID 79630237

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate?
The IUPAC name of ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate (CID 45118146) is ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate.
What is the SMILES notation for ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate?
The canonical SMILES for ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate is CCOOC(=O)CC1N=C(C)C=C(C)N1CC.
What is the InChIKey of ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate?
The InChIKey is YHOWCVOGOAOHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-14-10(4)7-9(3)13-11(14)8-12(15)17-16-6-2/h7,11H,5-6,8H2,1-4H3.
What are the key properties of ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate?
ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate has a molecular weight of 240.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate is sourced from PubChem (CID 45118146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).