3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one

C8H10ClIN2O2 — CID 66310113

IUPAC3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCOCCCl
InChIInChI=1S/C8H10ClIN2O2/c9-1-3-14-4-2-12-6-11-5-7(10)8(12)13/h5-6H,1-4H2
InChIKeyIGINSHKITIOXRB-UHFFFAOYSA-N
MW328.54 g/mol
LogP1.10
Rot. Bonds5

About 3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one

3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one (PubChem CID 66310113) has the molecular formula C8H10ClIN2O2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one
PubChem CID66310113
Molecular FormulaC8H10ClIN2O2
Molecular Weight328.54 g/mol
Exact Mass327.95
IUPAC Name3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCOCCCl
InChIInChI=1S/C8H10ClIN2O2/c9-1-3-14-4-2-12-6-11-5-7(10)8(12)13/h5-6H,1-4H2
InChIKeyIGINSHKITIOXRB-UHFFFAOYSA-N
XLogP1.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 51.10
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-iodopyrimidin-4-one?
The IUPAC name of 3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one (CID 66310113) is 3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1CCOCCCl.
What is the InChIKey of 3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one?
The InChIKey is IGINSHKITIOXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClIN2O2/c9-1-3-14-4-2-12-6-11-5-7(10)8(12)13/h5-6H,1-4H2.
What are the key properties of 3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one?
3-[2-(2-chloroethoxy)ethyl]-5-iodopyrimidin-4-one has a molecular weight of 328.54 g/mol, XLogP of 1.10, 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-iodopyrimidin-4-one is sourced from PubChem (CID 66310113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).