3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one

C11H17IN2O — CID 82929736

IUPAC3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCCC(CC)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H17IN2O/c1-4-9(5-2)7-14-8(3)13-6-10(12)11(14)15/h6,9H,4-5,7H2,1-3H3
InChIKeyVFUFLKBKHABQBR-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.59
Rot. Bonds4

About 3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one

3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 82929736) has the molecular formula C11H17IN2O and a molecular weight of 320.17 g/mol. Its IUPAC name is 3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID82929736
Molecular FormulaC11H17IN2O
Molecular Weight320.17 g/mol
Exact Mass320.04
IUPAC Name3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCCC(CC)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H17IN2O/c1-4-9(5-2)7-14-8(3)13-6-10(12)11(14)15/h6,9H,4-5,7H2,1-3H3
InChIKeyVFUFLKBKHABQBR-UHFFFAOYSA-N
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.59
H-Bond Donors ≤ 50
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-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one (CID 82929736) is 3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one is CCC(CC)Cn1c(C)ncc(I)c1=O.
What is the InChIKey of 3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is VFUFLKBKHABQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O/c1-4-9(5-2)7-14-8(3)13-6-10(12)11(14)15/h6,9H,4-5,7H2,1-3H3.
What are the key properties of 3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one?
3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 320.17 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutyl)-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 82929736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).