3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one

C12H21N3O2 — CID 55237045

IUPAC3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one
SMILESCCOCCCCNCCn1cnccc1=O
InChIInChI=1S/C12H21N3O2/c1-2-17-10-4-3-6-13-8-9-15-11-14-7-5-12(15)16/h5,7,11,13H,2-4,6,8-10H2,1H3
InChIKeyFZDOLTKUCZFLBT-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.65
Rot. Bonds9

About 3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one

3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one (PubChem CID 55237045) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one
PubChem CID55237045
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one
SMILESCCOCCCCNCCn1cnccc1=O
InChIInChI=1S/C12H21N3O2/c1-2-17-10-4-3-6-13-8-9-15-11-14-7-5-12(15)16/h5,7,11,13H,2-4,6,8-10H2,1H3
InChIKeyFZDOLTKUCZFLBT-UHFFFAOYSA-N
XLogP0.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.65
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-(4-ethoxybutylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one (CID 55237045) is 3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one is CCOCCCCNCCn1cnccc1=O.
What is the InChIKey of 3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one?
The InChIKey is FZDOLTKUCZFLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-2-17-10-4-3-6-13-8-9-15-11-14-7-5-12(15)16/h5,7,11,13H,2-4,6,8-10H2,1H3.
What are the key properties of 3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one?
3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one has a molecular weight of 239.32 g/mol, XLogP of 0.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxybutylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 55237045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).