5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione

C12H9IN2O3 — CID 80643117

IUPAC5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(-c2ccccc2I)c1=O
InChIInChI=1S/C12H9IN2O3/c1-7(16)8-6-14-12(18)15(11(8)17)10-5-3-2-4-9(10)13/h2-6H,1H3,(H,14,18)
InChIKeyVILOUDAORSSGDJ-UHFFFAOYSA-N
MW356.12 g/mol
LogP1.33
Rot. Bonds2

About 5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione

5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione (PubChem CID 80643117) has the molecular formula C12H9IN2O3 and a molecular weight of 356.12 g/mol. Its IUPAC name is 5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione
PubChem CID80643117
Molecular FormulaC12H9IN2O3
Molecular Weight356.12 g/mol
Exact Mass355.97
IUPAC Name5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(-c2ccccc2I)c1=O
InChIInChI=1S/C12H9IN2O3/c1-7(16)8-6-14-12(18)15(11(8)17)10-5-3-2-4-9(10)13/h2-6H,1H3,(H,14,18)
InChIKeyVILOUDAORSSGDJ-UHFFFAOYSA-N
XLogP1.33
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 51.33
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 5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione (CID 80643117) is 5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(-c2ccccc2I)c1=O.
What is the InChIKey of 5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione?
The InChIKey is VILOUDAORSSGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O3/c1-7(16)8-6-14-12(18)15(11(8)17)10-5-3-2-4-9(10)13/h2-6H,1H3,(H,14,18).
What are the key properties of 5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione has a molecular weight of 356.12 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(2-iodophenyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).