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

C9H13ClN2O3 — CID 114582121

IUPAC6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one
SMILESCOCCOCCn1cnc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O3/c1-14-4-5-15-3-2-12-7-11-8(10)6-9(12)13/h6-7H,2-5H2,1H3
InChIKeyBHEMBBRIHAFOGN-UHFFFAOYSA-N
MW232.67 g/mol
LogP0.56
Rot. Bonds6

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

6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one (PubChem CID 114582121) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is 6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one
PubChem CID114582121
Molecular FormulaC9H13ClN2O3
Molecular Weight232.67 g/mol
Exact Mass232.06
IUPAC Name6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one
SMILESCOCCOCCn1cnc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O3/c1-14-4-5-15-3-2-12-7-11-8(10)6-9(12)13/h6-7H,2-5H2,1H3
InChIKeyBHEMBBRIHAFOGN-UHFFFAOYSA-N
XLogP0.56
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-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 6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one (CID 114582121) is 6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one is COCCOCCn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one?
The InChIKey is BHEMBBRIHAFOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O3/c1-14-4-5-15-3-2-12-7-11-8(10)6-9(12)13/h6-7H,2-5H2,1H3.
What are the key properties of 6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one?
6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one has a molecular weight of 232.67 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114582121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).