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

C8H10BrClN2O3 — CID 114583434

IUPAC5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCOCCO
InChIInChI=1S/C8H10BrClN2O3/c9-6-7(10)11-5-12(8(6)14)1-3-15-4-2-13/h5,13H,1-4H2
InChIKeyAHLHGAUESQFSQR-UHFFFAOYSA-N
MW297.54 g/mol
LogP0.67
Rot. Bonds5

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

5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one (PubChem CID 114583434) has the molecular formula C8H10BrClN2O3 and a molecular weight of 297.54 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one
PubChem CID114583434
Molecular FormulaC8H10BrClN2O3
Molecular Weight297.54 g/mol
Exact Mass295.96
IUPAC Name5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCOCCO
InChIInChI=1S/C8H10BrClN2O3/c9-6-7(10)11-5-12(8(6)14)1-3-15-4-2-13/h5,13H,1-4H2
InChIKeyAHLHGAUESQFSQR-UHFFFAOYSA-N
XLogP0.67
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.54
LogP ≤ 50.67
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 5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one (CID 114583434) is 5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1CCOCCO.
What is the InChIKey of 5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one?
The InChIKey is AHLHGAUESQFSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2O3/c9-6-7(10)11-5-12(8(6)14)1-3-15-4-2-13/h5,13H,1-4H2.
What are the key properties of 5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one has a molecular weight of 297.54 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114583434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).