3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one

C8H11IN2O3 — CID 82850587

IUPAC3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC(O)CO
InChIInChI=1S/C8H11IN2O3/c1-5-10-2-7(9)8(14)11(5)3-6(13)4-12/h2,6,12-13H,3-4H2,1H3
InChIKeyILNQWZLHIZUMOU-UHFFFAOYSA-N
MW310.09 g/mol
LogP-0.49
Rot. Bonds3

About 3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one

3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 82850587) has the molecular formula C8H11IN2O3 and a molecular weight of 310.09 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID82850587
Molecular FormulaC8H11IN2O3
Molecular Weight310.09 g/mol
Exact Mass309.98
IUPAC Name3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC(O)CO
InChIInChI=1S/C8H11IN2O3/c1-5-10-2-7(9)8(14)11(5)3-6(13)4-12/h2,6,12-13H,3-4H2,1H3
InChIKeyILNQWZLHIZUMOU-UHFFFAOYSA-N
XLogP-0.49
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
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 3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one (CID 82850587) is 3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is ILNQWZLHIZUMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O3/c1-5-10-2-7(9)8(14)11(5)3-6(13)4-12/h2,6,12-13H,3-4H2,1H3.
What are the key properties of 3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one?
3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 310.09 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropyl)-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 82850587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).