3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one

C11H18IN3O2 — CID 66340292

IUPAC3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCOCCNCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H18IN3O2/c1-3-17-7-5-13-4-6-15-9(2)14-8-10(12)11(15)16/h8,13H,3-7H2,1-2H3
InChIKeyPIFUBPTXFOOPOU-UHFFFAOYSA-N
MW351.19 g/mol
LogP0.78
Rot. Bonds7

About 3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one

3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340292) has the molecular formula C11H18IN3O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340292
Molecular FormulaC11H18IN3O2
Molecular Weight351.19 g/mol
Exact Mass351.04
IUPAC Name3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCOCCNCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H18IN3O2/c1-3-17-7-5-13-4-6-15-9(2)14-8-10(12)11(15)16/h8,13H,3-7H2,1-2H3
InChIKeyPIFUBPTXFOOPOU-UHFFFAOYSA-N
XLogP0.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one (CID 66340292) is 3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one is CCOCCNCCn1c(C)ncc(I)c1=O.
What is the InChIKey of 3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is PIFUBPTXFOOPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3O2/c1-3-17-7-5-13-4-6-15-9(2)14-8-10(12)11(15)16/h8,13H,3-7H2,1-2H3.
What are the key properties of 3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 351.19 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethoxyethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).