3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one

C11H18N2O3 — CID 22949217

IUPAC3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one
SMILESCCOOCc1c(C)nc(C)n(CC)c1=O
InChIInChI=1S/C11H18N2O3/c1-5-13-9(4)12-8(3)10(11(13)14)7-16-15-6-2/h5-7H2,1-4H3
InChIKeyWCKYNGHWTPUNAH-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.35
Rot. Bonds5

About 3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one

3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one (PubChem CID 22949217) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one
PubChem CID22949217
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one
SMILESCCOOCc1c(C)nc(C)n(CC)c1=O
InChIInChI=1S/C11H18N2O3/c1-5-13-9(4)12-8(3)10(11(13)14)7-16-15-6-2/h5-7H2,1-4H3
InChIKeyWCKYNGHWTPUNAH-UHFFFAOYSA-N
XLogP1.35
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one (CID 22949217) is 3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one is CCOOCc1c(C)nc(C)n(CC)c1=O.
What is the InChIKey of 3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one?
The InChIKey is WCKYNGHWTPUNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-13-9(4)12-8(3)10(11(13)14)7-16-15-6-2/h5-7H2,1-4H3.
What are the key properties of 3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one?
3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one has a molecular weight of 226.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(ethylperoxymethyl)-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 22949217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).