3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione

C12H11IN2O2 — CID 122239138

IUPAC3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione
SMILESCCn1c(=O)cc(-c2ccc(I)cc2)[nH]c1=O
InChIInChI=1S/C12H11IN2O2/c1-2-15-11(16)7-10(14-12(15)17)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,17)
InChIKeyMRZQTSJHALHGJR-UHFFFAOYSA-N
MW342.14 g/mol
LogP1.83
Rot. Bonds2

About 3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione

3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione (PubChem CID 122239138) has the molecular formula C12H11IN2O2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione
PubChem CID122239138
Molecular FormulaC12H11IN2O2
Molecular Weight342.14 g/mol
Exact Mass341.99
IUPAC Name3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione
SMILESCCn1c(=O)cc(-c2ccc(I)cc2)[nH]c1=O
InChIInChI=1S/C12H11IN2O2/c1-2-15-11(16)7-10(14-12(15)17)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,17)
InChIKeyMRZQTSJHALHGJR-UHFFFAOYSA-N
XLogP1.83
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione (CID 122239138) is 3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione is CCn1c(=O)cc(-c2ccc(I)cc2)[nH]c1=O.
What is the InChIKey of 3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione?
The InChIKey is MRZQTSJHALHGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2/c1-2-15-11(16)7-10(14-12(15)17)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,17).
What are the key properties of 3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione?
3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione has a molecular weight of 342.14 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(4-iodophenyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 122239138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).