6-acetyl-5-iodo-1H-pyrimidine-2,4-dione

C6H5IN2O3 — CID 58317092

IUPAC6-acetyl-5-iodo-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1[nH]c(=O)[nH]c(=O)c1I
InChIInChI=1S/C6H5IN2O3/c1-2(10)4-3(7)5(11)9-6(12)8-4/h1H3,(H2,8,9,11,12)
InChIKeyOTKKWAWUNSYKHY-UHFFFAOYSA-N
MW280.02 g/mol
LogP-0.13
Rot. Bonds1

About 6-acetyl-5-iodo-1H-pyrimidine-2,4-dione

6-acetyl-5-iodo-1H-pyrimidine-2,4-dione (PubChem CID 58317092) has the molecular formula C6H5IN2O3 and a molecular weight of 280.02 g/mol. Its IUPAC name is 6-acetyl-5-iodo-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-acetyl-5-iodo-1H-pyrimidine-2,4-dione
PubChem CID58317092
Molecular FormulaC6H5IN2O3
Molecular Weight280.02 g/mol
Exact Mass279.93
IUPAC Name6-acetyl-5-iodo-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1[nH]c(=O)[nH]c(=O)c1I
InChIInChI=1S/C6H5IN2O3/c1-2(10)4-3(7)5(11)9-6(12)8-4/h1H3,(H2,8,9,11,12)
InChIKeyOTKKWAWUNSYKHY-UHFFFAOYSA-N
XLogP-0.13
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.02
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-acetyl-5-iodo-1H-pyrimidine-2,4-dione 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 6-acetyl-5-iodo-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-acetyl-5-iodo-1H-pyrimidine-2,4-dione (CID 58317092) is 6-acetyl-5-iodo-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-acetyl-5-iodo-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-acetyl-5-iodo-1H-pyrimidine-2,4-dione is CC(=O)c1[nH]c(=O)[nH]c(=O)c1I.
What is the InChIKey of 6-acetyl-5-iodo-1H-pyrimidine-2,4-dione?
The InChIKey is OTKKWAWUNSYKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2O3/c1-2(10)4-3(7)5(11)9-6(12)8-4/h1H3,(H2,8,9,11,12).
What are the key properties of 6-acetyl-5-iodo-1H-pyrimidine-2,4-dione?
6-acetyl-5-iodo-1H-pyrimidine-2,4-dione has a molecular weight of 280.02 g/mol, XLogP of -0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-iodo-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 58317092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).