3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one

C9H12ClIN2O2 — CID 66341548

IUPAC3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCOCCCl)c(=O)c1I
InChIInChI=1S/C9H12ClIN2O2/c1-7-8(11)9(14)13(6-12-7)3-5-15-4-2-10/h6H,2-5H2,1H3
InChIKeyJIYJFIGOAMHMDT-UHFFFAOYSA-N
MW342.56 g/mol
LogP1.41
Rot. Bonds5

About 3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one

3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66341548) has the molecular formula C9H12ClIN2O2 and a molecular weight of 342.56 g/mol. Its IUPAC name is 3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66341548
Molecular FormulaC9H12ClIN2O2
Molecular Weight342.56 g/mol
Exact Mass341.96
IUPAC Name3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCOCCCl)c(=O)c1I
InChIInChI=1S/C9H12ClIN2O2/c1-7-8(11)9(14)13(6-12-7)3-5-15-4-2-10/h6H,2-5H2,1H3
InChIKeyJIYJFIGOAMHMDT-UHFFFAOYSA-N
XLogP1.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 51.41
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one (CID 66341548) is 3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CCOCCCl)c(=O)c1I.
What is the InChIKey of 3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is JIYJFIGOAMHMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClIN2O2/c1-7-8(11)9(14)13(6-12-7)3-5-15-4-2-10/h6H,2-5H2,1H3.
What are the key properties of 3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one?
3-[2-(2-chloroethoxy)ethyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 342.56 g/mol, XLogP of 1.41, 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]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66341548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).