ethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate

C8H9IN2O3 — CID 66310111

IUPACethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cncc(I)c1=O
InChIInChI=1S/C8H9IN2O3/c1-2-14-7(12)4-11-5-10-3-6(9)8(11)13/h3,5H,2,4H2,1H3
InChIKeyZBHUKWAELLJJFL-UHFFFAOYSA-N
MW308.08 g/mol
LogP0.41
Rot. Bonds3

About ethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate

ethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate (PubChem CID 66310111) has the molecular formula C8H9IN2O3 and a molecular weight of 308.08 g/mol. Its IUPAC name is ethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate
PubChem CID66310111
Molecular FormulaC8H9IN2O3
Molecular Weight308.08 g/mol
Exact Mass307.97
IUPAC Nameethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cncc(I)c1=O
InChIInChI=1S/C8H9IN2O3/c1-2-14-7(12)4-11-5-10-3-6(9)8(11)13/h3,5H,2,4H2,1H3
InChIKeyZBHUKWAELLJJFL-UHFFFAOYSA-N
XLogP0.41
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.08
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate (CID 66310111) is ethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate is CCOC(=O)Cn1cncc(I)c1=O.
What is the InChIKey of ethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate?
The InChIKey is ZBHUKWAELLJJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O3/c1-2-14-7(12)4-11-5-10-3-6(9)8(11)13/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate?
ethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate has a molecular weight of 308.08 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 66310111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).