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

C8H9BrN2O2S — CID 79966593

IUPAC5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one
SMILESC1CSCC(O1)C2=NC=C(C(=O)N2)Br
InChIInChI=1S/C8H9BrN2O2S/c9-5-3-10-7(11-8(5)12)6-4-14-2-1-13-6/h3,6H,1-2,4H2,(H,10,11,12)
InChIKeyHCYXWHZTOWUFLS-UHFFFAOYSA-N
MW277.14 g/mol
LogP0.50
Rot. Bonds1

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

5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one (PubChem CID 79966593) has the molecular formula C8H9BrN2O2S and a molecular weight of 277.14 g/mol. Its IUPAC name is 5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one
PubChem CID79966593
Molecular FormulaC8H9BrN2O2S
Molecular Weight277.14 g/mol
Exact Mass275.96
IUPAC Name5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one
SMILESC1CSCC(O1)C2=NC=C(C(=O)N2)Br
InChIInChI=1S/C8H9BrN2O2S/c9-5-3-10-7(11-8(5)12)6-4-14-2-1-13-6/h3,6H,1-2,4H2,(H,10,11,12)
InChIKeyHCYXWHZTOWUFLS-UHFFFAOYSA-N
XLogP0.50
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity316

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one (CID 79966593) is 5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one is C1CSCC(O1)C2=NC=C(C(=O)N2)Br.
What is the InChIKey of 5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one?
The InChIKey is HCYXWHZTOWUFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2S/c9-5-3-10-7(11-8(5)12)6-4-14-2-1-13-6/h3,6H,1-2,4H2,(H,10,11,12).
What are the key properties of 5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one?
5-bromo-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one has a molecular weight of 277.14 g/mol, XLogP of 0.50, 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-oxathian-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79966593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).