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

C10H14IN3O — CID 107391335

IUPAC3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCC1CNC1
InChIInChI=1S/C10H14IN3O/c1-7-13-6-9(11)10(15)14(7)3-2-8-4-12-5-8/h6,8,12H,2-5H2,1H3
InChIKeyKLFFAZGNLLDGCS-UHFFFAOYSA-N
MW319.15 g/mol
LogP0.77
Rot. Bonds3

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

3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 107391335) has the molecular formula C10H14IN3O and a molecular weight of 319.15 g/mol. Its IUPAC name is 3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID107391335
Molecular FormulaC10H14IN3O
Molecular Weight319.15 g/mol
Exact Mass319.02
IUPAC Name3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCC1CNC1
InChIInChI=1S/C10H14IN3O/c1-7-13-6-9(11)10(15)14(7)3-2-8-4-12-5-8/h6,8,12H,2-5H2,1H3
InChIKeyKLFFAZGNLLDGCS-UHFFFAOYSA-N
XLogP0.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one (CID 107391335) is 3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCC1CNC1.
What is the InChIKey of 3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is KLFFAZGNLLDGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O/c1-7-13-6-9(11)10(15)14(7)3-2-8-4-12-5-8/h6,8,12H,2-5H2,1H3.
What are the key properties of 3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 319.15 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 107391335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).