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

C11H17IN2O3 — CID 103182056

IUPAC5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one
SMILESCOCCCOCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H17IN2O3/c1-9-13-8-10(12)11(15)14(9)4-7-17-6-3-5-16-2/h8H,3-7H2,1-2H3
InChIKeyKMIIOEIVGFRJDS-UHFFFAOYSA-N
MW352.17 g/mol
LogP1.21
Rot. Bonds7

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

5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one (PubChem CID 103182056) has the molecular formula C11H17IN2O3 and a molecular weight of 352.17 g/mol. Its IUPAC name is 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one
PubChem CID103182056
Molecular FormulaC11H17IN2O3
Molecular Weight352.17 g/mol
Exact Mass352.03
IUPAC Name5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one
SMILESCOCCCOCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H17IN2O3/c1-9-13-8-10(12)11(15)14(9)4-7-17-6-3-5-16-2/h8H,3-7H2,1-2H3
InChIKeyKMIIOEIVGFRJDS-UHFFFAOYSA-N
XLogP1.21
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
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 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one (CID 103182056) is 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one is COCCCOCCn1c(C)ncc(I)c1=O.
What is the InChIKey of 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one?
The InChIKey is KMIIOEIVGFRJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O3/c1-9-13-8-10(12)11(15)14(9)4-7-17-6-3-5-16-2/h8H,3-7H2,1-2H3.
What are the key properties of 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one?
5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one has a molecular weight of 352.17 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 103182056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).