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

C8H9BrN2O3 — CID 66314491

IUPAC5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2COCCO2)ncc1Br
InChIInChI=1S/C8H9BrN2O3/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)
InChIKeyMLJLTMWVIFOHPN-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.62
Rot. Bonds1

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

5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one (PubChem CID 66314491) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one
PubChem CID66314491
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2COCCO2)ncc1Br
InChIInChI=1S/C8H9BrN2O3/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)
InChIKeyMLJLTMWVIFOHPN-UHFFFAOYSA-N
XLogP0.62
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one
CID 65350833
5-bromo-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 66284748
2-(1,4-dioxan-2-yl)-5-iodo-1H-pyrimidin-6-one
CID 66314501
5-bromo-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 66314911
5-bromo-2-(1-ethoxyethyl)-1H-pyrimidin-6-one
CID 66316362
5-bromo-2-(4-methylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 79077875
5-bromo-2-(1-methoxyethyl)-1H-pyrimidin-6-one
CID 79616510
5-bromo-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 79657588
5-bromo-2-(4-ethylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 79666747
5-bromo-2-(4-propylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 79668921
5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one
CID 79966593
5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidin-6-one
CID 102927183

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one (CID 66314491) is 5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one is O=c1[nH]c(C2COCCO2)ncc1Br.
What is the InChIKey of 5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is MLJLTMWVIFOHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/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 5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one?
5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 261.07 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-dioxan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66314491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).