3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one

C12H21N3O2 — CID 55235877

IUPAC3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one
SMILESCCOCCNCCn1c(C)nc(C)cc1=O
InChIInChI=1S/C12H21N3O2/c1-4-17-8-6-13-5-7-15-11(3)14-10(2)9-12(15)16/h9,13H,4-8H2,1-3H3
InChIKeyYEQQMZOQFHWJFE-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.49
Rot. Bonds7

About 3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one

3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 55235877) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one
PubChem CID55235877
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one
SMILESCCOCCNCCn1c(C)nc(C)cc1=O
InChIInChI=1S/C12H21N3O2/c1-4-17-8-6-13-5-7-15-11(3)14-10(2)9-12(15)16/h9,13H,4-8H2,1-3H3
InChIKeyYEQQMZOQFHWJFE-UHFFFAOYSA-N
XLogP0.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one (CID 55235877) is 3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one is CCOCCNCCn1c(C)nc(C)cc1=O.
What is the InChIKey of 3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is YEQQMZOQFHWJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-17-8-6-13-5-7-15-11(3)14-10(2)9-12(15)16/h9,13H,4-8H2,1-3H3.
What are the key properties of 3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 239.32 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethoxyethylamino)ethyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 55235877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).