5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one

C9H11IN2O2 — CID 66316167

IUPAC5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCOCC2)ncc1I
InChIInChI=1S/C9H11IN2O2/c10-7-5-11-8(12-9(7)13)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,11,12,13)
InChIKeyCFIUZTBZDZEKAL-UHFFFAOYSA-N
MW306.10 g/mol
LogP1.27
Rot. Bonds1

About 5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one

5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one (PubChem CID 66316167) has the molecular formula C9H11IN2O2 and a molecular weight of 306.10 g/mol. Its IUPAC name is 5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one
PubChem CID66316167
Molecular FormulaC9H11IN2O2
Molecular Weight306.10 g/mol
Exact Mass305.99
IUPAC Name5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCOCC2)ncc1I
InChIInChI=1S/C9H11IN2O2/c10-7-5-11-8(12-9(7)13)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,11,12,13)
InChIKeyCFIUZTBZDZEKAL-UHFFFAOYSA-N
XLogP1.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one (CID 66316167) is 5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one is O=c1[nH]c(C2CCOCC2)ncc1I.
What is the InChIKey of 5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is CFIUZTBZDZEKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O2/c10-7-5-11-8(12-9(7)13)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,11,12,13).
What are the key properties of 5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one?
5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 306.10 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66316167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).