3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one

C11H18IN3O2 — CID 66310571

IUPAC3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one
SMILESCCOCCCNCCn1cncc(I)c1=O
InChIInChI=1S/C11H18IN3O2/c1-2-17-7-3-4-13-5-6-15-9-14-8-10(12)11(15)16/h8-9,13H,2-7H2,1H3
InChIKeyQZQXSRLRNWDJEF-UHFFFAOYSA-N
MW351.19 g/mol
LogP0.86
Rot. Bonds8

About 3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one

3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one (PubChem CID 66310571) has the molecular formula C11H18IN3O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one
PubChem CID66310571
Molecular FormulaC11H18IN3O2
Molecular Weight351.19 g/mol
Exact Mass351.04
IUPAC Name3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one
SMILESCCOCCCNCCn1cncc(I)c1=O
InChIInChI=1S/C11H18IN3O2/c1-2-17-7-3-4-13-5-6-15-9-14-8-10(12)11(15)16/h8-9,13H,2-7H2,1H3
InChIKeyQZQXSRLRNWDJEF-UHFFFAOYSA-N
XLogP0.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 50.86
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-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one (CID 66310571) is 3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one is CCOCCCNCCn1cncc(I)c1=O.
What is the InChIKey of 3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one?
The InChIKey is QZQXSRLRNWDJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3O2/c1-2-17-7-3-4-13-5-6-15-9-14-8-10(12)11(15)16/h8-9,13H,2-7H2,1H3.
What are the key properties of 3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one?
3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one has a molecular weight of 351.19 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethoxypropylamino)ethyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).