6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one

C9H9ClIN3O2 — CID 114583794

IUPAC6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
SMILESCN1CCC(n2cnc(Cl)c(I)c2=O)C1=O
InChIInChI=1S/C9H9ClIN3O2/c1-13-3-2-5(8(13)15)14-4-12-7(10)6(11)9(14)16/h4-5H,2-3H2,1H3
InChIKeyCBFPLHOQYPDDQM-UHFFFAOYSA-N
MW353.55 g/mol
LogP0.90
Rot. Bonds1

About 6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one

6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one (PubChem CID 114583794) has the molecular formula C9H9ClIN3O2 and a molecular weight of 353.55 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
PubChem CID114583794
Molecular FormulaC9H9ClIN3O2
Molecular Weight353.55 g/mol
Exact Mass352.94
IUPAC Name6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
SMILESCN1CCC(n2cnc(Cl)c(I)c2=O)C1=O
InChIInChI=1S/C9H9ClIN3O2/c1-13-3-2-5(8(13)15)14-4-12-7(10)6(11)9(14)16/h4-5H,2-3H2,1H3
InChIKeyCBFPLHOQYPDDQM-UHFFFAOYSA-N
XLogP0.90
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dichloro-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrimidin-4-one
CID 113604336
2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N,N-diethylpropanamide
CID 113604425
6-Chloro-2-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
CID 114581647
6-Chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
CID 114582073
6-Chloro-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrimidin-4-one
CID 114582277
5-Amino-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
CID 114582511
5-Amino-6-chloro-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrimidin-4-one
CID 114582714
5,6-Dichloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
CID 114582939
5-Bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
CID 114583367
6-Chloro-5-iodo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidin-4-one
CID 114583758
2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-methyl-N-propan-2-ylacetamide
CID 114583780
2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide
CID 114583819

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one (CID 114583794) is 6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one is CN1CCC(n2cnc(Cl)c(I)c2=O)C1=O.
What is the InChIKey of 6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one?
The InChIKey is CBFPLHOQYPDDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClIN3O2/c1-13-3-2-5(8(13)15)14-4-12-7(10)6(11)9(14)16/h4-5H,2-3H2,1H3.
What are the key properties of 6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one?
6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one has a molecular weight of 353.55 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one is sourced from PubChem (CID 114583794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).