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

C8H9BrN2O3S — CID 79965815

IUPAC5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CSCCO2)nc(O)c1Br
InChIInChI=1S/C8H9BrN2O3S/c9-5-7(12)10-6(11-8(5)13)4-3-15-2-1-14-4/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyADQSESLNJHNEAP-UHFFFAOYSA-N
MW293.14 g/mol
LogP1.04
Rot. Bonds1

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

5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one (PubChem CID 79965815) has the molecular formula C8H9BrN2O3S and a molecular weight of 293.14 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one
PubChem CID79965815
Molecular FormulaC8H9BrN2O3S
Molecular Weight293.14 g/mol
Exact Mass291.95
IUPAC Name5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CSCCO2)nc(O)c1Br
InChIInChI=1S/C8H9BrN2O3S/c9-5-7(12)10-6(11-8(5)13)4-3-15-2-1-14-4/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyADQSESLNJHNEAP-UHFFFAOYSA-N
XLogP1.04
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one (CID 79965815) is 5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one is O=c1[nH]c(C2CSCCO2)nc(O)c1Br.
What is the InChIKey of 5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one?
The InChIKey is ADQSESLNJHNEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3S/c9-5-7(12)10-6(11-8(5)13)4-3-15-2-1-14-4/h4H,1-3H2,(H2,10,11,12,13).
What are the key properties of 5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one?
5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one has a molecular weight of 293.14 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79965815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).