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

C15H17BrN2O3 — CID 66310947

IUPAC5-bromo-3-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one
SMILESCCOc1ccccc1OCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C15H17BrN2O3/c1-3-20-13-6-4-5-7-14(13)21-9-8-18-11(2)17-10-12(16)15(18)19/h4-7,10H,3,8-9H2,1-2H3
InChIKeyHKPPLRCGLVDOFL-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.79
Rot. Bonds6

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

5-bromo-3-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one (PubChem CID 66310947) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-bromo-3-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one
PubChem CID66310947
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name5-bromo-3-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one
SMILESCCOc1ccccc1OCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C15H17BrN2O3/c1-3-20-13-6-4-5-7-14(13)21-9-8-18-11(2)17-10-12(16)15(18)19/h4-7,10H,3,8-9H2,1-2H3
InChIKeyHKPPLRCGLVDOFL-UHFFFAOYSA-N
XLogP2.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-3-[2-(2-ethoxyphenoxy)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-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one (CID 66310947) is 5-bromo-3-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one is CCOc1ccccc1OCCn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one?
The InChIKey is HKPPLRCGLVDOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-3-20-13-6-4-5-7-14(13)21-9-8-18-11(2)17-10-12(16)15(18)19/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one?
5-bromo-3-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one has a molecular weight of 353.22 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66310947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).