5-iodo-3-(3-oxobutyl)pyrimidin-4-one

C8H9IN2O2 — CID 66308446

IUPAC5-iodo-3-(3-oxobutyl)pyrimidin-4-one
SMILESCC(=O)CCn1cncc(I)c1=O
InChIInChI=1S/C8H9IN2O2/c1-6(12)2-3-11-5-10-4-7(9)8(11)13/h4-5H,2-3H2,1H3
InChIKeyAAICZHHVFKXECP-UHFFFAOYSA-N
MW292.08 g/mol
LogP0.83
Rot. Bonds3

About 5-iodo-3-(3-oxobutyl)pyrimidin-4-one

5-iodo-3-(3-oxobutyl)pyrimidin-4-one (PubChem CID 66308446) has the molecular formula C8H9IN2O2 and a molecular weight of 292.08 g/mol. Its IUPAC name is 5-iodo-3-(3-oxobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(3-oxobutyl)pyrimidin-4-one
PubChem CID66308446
Molecular FormulaC8H9IN2O2
Molecular Weight292.08 g/mol
Exact Mass291.97
IUPAC Name5-iodo-3-(3-oxobutyl)pyrimidin-4-one
SMILESCC(=O)CCn1cncc(I)c1=O
InChIInChI=1S/C8H9IN2O2/c1-6(12)2-3-11-5-10-4-7(9)8(11)13/h4-5H,2-3H2,1H3
InChIKeyAAICZHHVFKXECP-UHFFFAOYSA-N
XLogP0.83
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.08
LogP ≤ 50.83
H-Bond Donors ≤ 50
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-iodo-3-(3-oxobutyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(3-oxobutyl)pyrimidin-4-one (CID 66308446) is 5-iodo-3-(3-oxobutyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(3-oxobutyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(3-oxobutyl)pyrimidin-4-one is CC(=O)CCn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-(3-oxobutyl)pyrimidin-4-one?
The InChIKey is AAICZHHVFKXECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O2/c1-6(12)2-3-11-5-10-4-7(9)8(11)13/h4-5H,2-3H2,1H3.
What are the key properties of 5-iodo-3-(3-oxobutyl)pyrimidin-4-one?
5-iodo-3-(3-oxobutyl)pyrimidin-4-one has a molecular weight of 292.08 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(3-oxobutyl)pyrimidin-4-one is sourced from PubChem (CID 66308446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).