3-hexyl-5-iodo-2-methylpyrimidin-4-one

C11H17IN2O — CID 66340684

IUPAC3-hexyl-5-iodo-2-methylpyrimidin-4-one
SMILESCCCCCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H17IN2O/c1-3-4-5-6-7-14-9(2)13-8-10(12)11(14)15/h8H,3-7H2,1-2H3
InChIKeyRIXMJMYFLLFUCQ-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.74
Rot. Bonds5

About 3-hexyl-5-iodo-2-methylpyrimidin-4-one

3-hexyl-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340684) has the molecular formula C11H17IN2O and a molecular weight of 320.17 g/mol. Its IUPAC name is 3-hexyl-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-hexyl-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340684
Molecular FormulaC11H17IN2O
Molecular Weight320.17 g/mol
Exact Mass320.04
IUPAC Name3-hexyl-5-iodo-2-methylpyrimidin-4-one
SMILESCCCCCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H17IN2O/c1-3-4-5-6-7-14-9(2)13-8-10(12)11(14)15/h8H,3-7H2,1-2H3
InChIKeyRIXMJMYFLLFUCQ-UHFFFAOYSA-N
XLogP2.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-hexyl-5-iodo-2-methylpyrimidin-4-one (CID 66340684) is 3-hexyl-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-hexyl-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-hexyl-5-iodo-2-methylpyrimidin-4-one is CCCCCCn1c(C)ncc(I)c1=O.
What is the InChIKey of 3-hexyl-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is RIXMJMYFLLFUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O/c1-3-4-5-6-7-14-9(2)13-8-10(12)11(14)15/h8H,3-7H2,1-2H3.
What are the key properties of 3-hexyl-5-iodo-2-methylpyrimidin-4-one?
3-hexyl-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 320.17 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).