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

C13H22IN3O2 — CID 66340506

IUPAC3-[2-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCOCCCCNCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C13H22IN3O2/c1-3-19-9-5-4-6-15-7-8-17-11(2)16-10-12(14)13(17)18/h10,15H,3-9H2,1-2H3
InChIKeyILKJZGHMRSIPAP-UHFFFAOYSA-N
MW379.24 g/mol
LogP1.56
Rot. Bonds9

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

3-[2-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340506) has the molecular formula C13H22IN3O2 and a molecular weight of 379.24 g/mol. Its IUPAC name is 3-[2-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340506
Molecular FormulaC13H22IN3O2
Molecular Weight379.24 g/mol
Exact Mass379.08
IUPAC Name3-[2-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCOCCCCNCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C13H22IN3O2/c1-3-19-9-5-4-6-15-7-8-17-11(2)16-10-12(14)13(17)18/h10,15H,3-9H2,1-2H3
InChIKeyILKJZGHMRSIPAP-UHFFFAOYSA-N
XLogP1.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 51.56
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-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one (CID 66340506) is 3-[2-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one is CCOCCCCNCCn1c(C)ncc(I)c1=O.
What is the InChIKey of 3-[2-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is ILKJZGHMRSIPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3O2/c1-3-19-9-5-4-6-15-7-8-17-11(2)16-10-12(14)13(17)18/h10,15H,3-9H2,1-2H3.
What are the key properties of 3-[2-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 379.24 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxybutylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).