5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione

C8H10BrIN2O3 — CID 46915075

IUPAC5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C(CI)OCCBr)c(=O)[nH]1
InChIInChI=1S/C8H10BrIN2O3/c9-1-2-15-6(3-10)5-4-11-8(14)12-7(5)13/h4,6H,1-3H2,(H2,11,12,13,14)
InChIKeyJOFAODXIRVGEBG-UHFFFAOYSA-N
MW388.99 g/mol
LogP0.95
Rot. Bonds5

About 5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione

5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione (PubChem CID 46915075) has the molecular formula C8H10BrIN2O3 and a molecular weight of 388.99 g/mol. Its IUPAC name is 5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione
PubChem CID46915075
Molecular FormulaC8H10BrIN2O3
Molecular Weight388.99 g/mol
Exact Mass387.89
IUPAC Name5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C(CI)OCCBr)c(=O)[nH]1
InChIInChI=1S/C8H10BrIN2O3/c9-1-2-15-6(3-10)5-4-11-8(14)12-7(5)13/h4,6H,1-3H2,(H2,11,12,13,14)
InChIKeyJOFAODXIRVGEBG-UHFFFAOYSA-N
XLogP0.95
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.99
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione (CID 46915075) is 5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(C(CI)OCCBr)c(=O)[nH]1.
What is the InChIKey of 5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is JOFAODXIRVGEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrIN2O3/c9-1-2-15-6(3-10)5-4-11-8(14)12-7(5)13/h4,6H,1-3H2,(H2,11,12,13,14).
What are the key properties of 5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione?
5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 388.99 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-bromoethoxy)-2-iodoethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 46915075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).