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

C8H9IN2O3 — CID 66314501

IUPAC2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2COCCO2)ncc1I
InChIInChI=1S/C8H9IN2O3/c9-5-3-10-7(11-8(5)12)6-4-13-1-2-14-6/h3,6H,1-2,4H2,(H,10,11,12)
InChIKeyWWUKEUPYJWQWRG-UHFFFAOYSA-N
MW308.08 g/mol
LogP0.46
Rot. Bonds1

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

2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 66314501) has the molecular formula C8H9IN2O3 and a molecular weight of 308.08 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID66314501
Molecular FormulaC8H9IN2O3
Molecular Weight308.08 g/mol
Exact Mass307.97
IUPAC Name2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2COCCO2)ncc1I
InChIInChI=1S/C8H9IN2O3/c9-5-3-10-7(11-8(5)12)6-4-13-1-2-14-6/h3,6H,1-2,4H2,(H,10,11,12)
InChIKeyWWUKEUPYJWQWRG-UHFFFAOYSA-N
XLogP0.46
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.08
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one
CID 65350833
2-(1,4-dioxan-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 66285780
5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one
CID 66314491
5-iodo-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 66314920
2-(1-ethoxyethyl)-5-iodo-1H-pyrimidin-6-one
CID 66316168
5-iodo-2-(4-methylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 79078075
5-iodo-2-(1-methoxyethyl)-1H-pyrimidin-6-one
CID 79616630
5-iodo-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 79657589
2-(4-ethylmorpholin-2-yl)-5-iodo-1H-pyrimidin-6-one
CID 79666829
5-iodo-2-(4-propylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 79668922
5-iodo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidin-6-one
CID 102927184
2-(1-ethoxy-2-methylpropyl)-5-iodo-1H-pyrimidin-6-one
CID 116705922

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one (CID 66314501) is 2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(C2COCCO2)ncc1I.
What is the InChIKey of 2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is WWUKEUPYJWQWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O3/c9-5-3-10-7(11-8(5)12)6-4-13-1-2-14-6/h3,6H,1-2,4H2,(H,10,11,12).
What are the key properties of 2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one?
2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 308.08 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 66314501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).