4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one

C8H10IN3O2 — CID 136979699

IUPAC4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC1(O)CN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C8H10IN3O2/c1-8(14)2-12(3-8)6-5(9)7(13)11-4-10-6/h4,14H,2-3H2,1H3,(H,10,11,13)
InChIKeyVCRSWPQOISWHTK-UHFFFAOYSA-N
MW307.09 g/mol
LogP-0.05
Rot. Bonds1

About 4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136979699) has the molecular formula C8H10IN3O2 and a molecular weight of 307.09 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136979699
Molecular FormulaC8H10IN3O2
Molecular Weight307.09 g/mol
Exact Mass306.98
IUPAC Name4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC1(O)CN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C8H10IN3O2/c1-8(14)2-12(3-8)6-5(9)7(13)11-4-10-6/h4,14H,2-3H2,1H3,(H,10,11,13)
InChIKeyVCRSWPQOISWHTK-UHFFFAOYSA-N
XLogP-0.05
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 5-0.05
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-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136979699) is 4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one is CC1(O)CN(c2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VCRSWPQOISWHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3O2/c1-8(14)2-12(3-8)6-5(9)7(13)11-4-10-6/h4,14H,2-3H2,1H3,(H,10,11,13).
What are the key properties of 4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 307.09 g/mol, XLogP of -0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).