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

C9H13ClN2O3 — CID 114581713

IUPAC6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCOCCO
InChIInChI=1S/C9H13ClN2O3/c1-7-11-8(10)6-9(14)12(7)2-4-15-5-3-13/h6,13H,2-5H2,1H3
InChIKeyPWORUHDYFICGPG-UHFFFAOYSA-N
MW232.67 g/mol
LogP0.21
Rot. Bonds5

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

6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one (PubChem CID 114581713) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one
PubChem CID114581713
Molecular FormulaC9H13ClN2O3
Molecular Weight232.67 g/mol
Exact Mass232.06
IUPAC Name6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCOCCO
InChIInChI=1S/C9H13ClN2O3/c1-7-11-8(10)6-9(14)12(7)2-4-15-5-3-13/h6,13H,2-5H2,1H3
InChIKeyPWORUHDYFICGPG-UHFFFAOYSA-N
XLogP0.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 50.21
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 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one (CID 114581713) is 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CCOCCO.
What is the InChIKey of 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one?
The InChIKey is PWORUHDYFICGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O3/c1-7-11-8(10)6-9(14)12(7)2-4-15-5-3-13/h6,13H,2-5H2,1H3.
What are the key properties of 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one?
6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one has a molecular weight of 232.67 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).