6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one

C6H6ClIN2O2 — CID 114583750

IUPAC6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCO
InChIInChI=1S/C6H6ClIN2O2/c7-5-4(8)6(12)10(1-2-11)3-9-5/h3,11H,1-2H2
InChIKeyVMOSFBFDWZPNRY-UHFFFAOYSA-N
MW300.48 g/mol
LogP0.49
Rot. Bonds2

About 6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one

6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one (PubChem CID 114583750) has the molecular formula C6H6ClIN2O2 and a molecular weight of 300.48 g/mol. Its IUPAC name is 6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one
PubChem CID114583750
Molecular FormulaC6H6ClIN2O2
Molecular Weight300.48 g/mol
Exact Mass299.92
IUPAC Name6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCO
InChIInChI=1S/C6H6ClIN2O2/c7-5-4(8)6(12)10(1-2-11)3-9-5/h3,11H,1-2H2
InChIKeyVMOSFBFDWZPNRY-UHFFFAOYSA-N
XLogP0.49
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.48
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one (CID 114583750) is 6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1CCO.
What is the InChIKey of 6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one?
The InChIKey is VMOSFBFDWZPNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClIN2O2/c7-5-4(8)6(12)10(1-2-11)3-9-5/h3,11H,1-2H2.
What are the key properties of 6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one?
6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one has a molecular weight of 300.48 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-hydroxyethyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).