5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one

C13H22BrN3O2 — CID 66307994

IUPAC5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one
SMILESCCCCOCCNCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C13H22BrN3O2/c1-3-4-8-19-9-6-15-5-7-17-11(2)16-10-12(14)13(17)18/h10,15H,3-9H2,1-2H3
InChIKeyXKXKYVFXFIHFJO-UHFFFAOYSA-N
MW332.24 g/mol
LogP1.72
Rot. Bonds9

About 5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one

5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one (PubChem CID 66307994) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one
PubChem CID66307994
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Name5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one
SMILESCCCCOCCNCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C13H22BrN3O2/c1-3-4-8-19-9-6-15-5-7-17-11(2)16-10-12(14)13(17)18/h10,15H,3-9H2,1-2H3
InChIKeyXKXKYVFXFIHFJO-UHFFFAOYSA-N
XLogP1.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one (CID 66307994) is 5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one is CCCCOCCNCCn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one?
The InChIKey is XKXKYVFXFIHFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2/c1-3-4-8-19-9-6-15-5-7-17-11(2)16-10-12(14)13(17)18/h10,15H,3-9H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one?
5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one has a molecular weight of 332.24 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2-butoxyethylamino)ethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66307994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).