5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one

C9H13BrN2O3 — CID 66309602

IUPAC5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CCOCCO)c(=O)c1Br
InChIInChI=1S/C9H13BrN2O3/c1-7-8(10)9(14)12(6-11-7)2-4-15-5-3-13/h6,13H,2-5H2,1H3
InChIKeyRJLLSJMEFFBPKB-UHFFFAOYSA-N
MW277.12 g/mol
LogP0.32
Rot. Bonds5

About 5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one

5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one (PubChem CID 66309602) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is 5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one
PubChem CID66309602
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Name5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CCOCCO)c(=O)c1Br
InChIInChI=1S/C9H13BrN2O3/c1-7-8(10)9(14)12(6-11-7)2-4-15-5-3-13/h6,13H,2-5H2,1H3
InChIKeyRJLLSJMEFFBPKB-UHFFFAOYSA-N
XLogP0.32
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 50.32
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-hydroxyethoxy)ethyl]-6-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-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one (CID 66309602) is 5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one is Cc1ncn(CCOCCO)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is RJLLSJMEFFBPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-7-8(10)9(14)12(6-11-7)2-4-15-5-3-13/h6,13H,2-5H2,1H3.
What are the key properties of 5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-(2-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 277.12 g/mol, XLogP of 0.32, 5 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-hydroxyethoxy)ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66309602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).