4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one

C9H12IN3O2 — CID 136979709

IUPAC4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC1(O)CN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H12IN3O2/c1-2-9(15)3-13(4-9)7-6(10)8(14)12-5-11-7/h5,15H,2-4H2,1H3,(H,11,12,14)
InChIKeyLVODUBYQNYVIFD-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.34
Rot. Bonds2

About 4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136979709) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136979709
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC1(O)CN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H12IN3O2/c1-2-9(15)3-13(4-9)7-6(10)8(14)12-5-11-7/h5,15H,2-4H2,1H3,(H,11,12,14)
InChIKeyLVODUBYQNYVIFD-UHFFFAOYSA-N
XLogP0.34
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.34
H-Bond Donors ≤ 52
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 4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136979709) is 4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one is CCC1(O)CN(c2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is LVODUBYQNYVIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c1-2-9(15)3-13(4-9)7-6(10)8(14)12-5-11-7/h5,15H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 321.12 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).