5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one

C10H11BrN2O3 — CID 104693559

IUPAC5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one
SMILESO=C(Cn1cncc(Br)c1=O)C1CCOC1
InChIInChI=1S/C10H11BrN2O3/c11-8-3-12-6-13(10(8)15)4-9(14)7-1-2-16-5-7/h3,6-7H,1-2,4-5H2
InChIKeyLIKJFHVZOCDNMB-UHFFFAOYSA-N
MW287.11 g/mol
LogP0.61
Rot. Bonds3

About 5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one

5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one (PubChem CID 104693559) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is 5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one
PubChem CID104693559
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one
SMILESO=C(Cn1cncc(Br)c1=O)C1CCOC1
InChIInChI=1S/C10H11BrN2O3/c11-8-3-12-6-13(10(8)15)4-9(14)7-1-2-16-5-7/h3,6-7H,1-2,4-5H2
InChIKeyLIKJFHVZOCDNMB-UHFFFAOYSA-N
XLogP0.61
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one (CID 104693559) is 5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one is O=C(Cn1cncc(Br)c1=O)C1CCOC1.
What is the InChIKey of 5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one?
The InChIKey is LIKJFHVZOCDNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c11-8-3-12-6-13(10(8)15)4-9(14)7-1-2-16-5-7/h3,6-7H,1-2,4-5H2.
What are the key properties of 5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one?
5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one has a molecular weight of 287.11 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 104693559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).