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

C9H13ClN2O2 — CID 63664787

IUPAC3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCOCCCl)cn1
InChIInChI=1S/C9H13ClN2O2/c1-8-6-9(13)12(7-11-8)3-5-14-4-2-10/h6-7H,2-5H2,1H3
InChIKeyMKRFWCCWIHCAGY-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.81
Rot. Bonds5

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

3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one (PubChem CID 63664787) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one
PubChem CID63664787
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCOCCCl)cn1
InChIInChI=1S/C9H13ClN2O2/c1-8-6-9(13)12(7-11-8)3-5-14-4-2-10/h6-7H,2-5H2,1H3
InChIKeyMKRFWCCWIHCAGY-UHFFFAOYSA-N
XLogP0.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(2-chloroethoxy)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 3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one (CID 63664787) is 3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CCOCCCl)cn1.
What is the InChIKey of 3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is MKRFWCCWIHCAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-8-6-9(13)12(7-11-8)3-5-14-4-2-10/h6-7H,2-5H2,1H3.
What are the key properties of 3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one?
3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 216.67 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethoxy)ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 63664787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).