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

C9H12BrClN2O3 — CID 114583416

IUPAC5-bromo-6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one
SMILESCOCCOCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H12BrClN2O3/c1-15-4-5-16-3-2-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3
InChIKeyZPGXOVLFVXEUQK-UHFFFAOYSA-N
MW311.56 g/mol
LogP1.32
Rot. Bonds6

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

5-bromo-6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one (PubChem CID 114583416) has the molecular formula C9H12BrClN2O3 and a molecular weight of 311.56 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one
PubChem CID114583416
Molecular FormulaC9H12BrClN2O3
Molecular Weight311.56 g/mol
Exact Mass309.97
IUPAC Name5-bromo-6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one
SMILESCOCCOCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H12BrClN2O3/c1-15-4-5-16-3-2-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3
InChIKeyZPGXOVLFVXEUQK-UHFFFAOYSA-N
XLogP1.32
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.56
LogP ≤ 51.32
H-Bond Donors ≤ 50
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-methoxyethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one (CID 114583416) is 5-bromo-6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one is COCCOCCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one?
The InChIKey is ZPGXOVLFVXEUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O3/c1-15-4-5-16-3-2-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3.
What are the key properties of 5-bromo-6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one has a molecular weight of 311.56 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114583416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).