5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one

C11H12BrN3O3 — CID 66310405

IUPAC5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one
SMILESO=C1CCN(C(=O)Cn2cncc(Br)c2=O)CC1
InChIInChI=1S/C11H12BrN3O3/c12-9-5-13-7-15(11(9)18)6-10(17)14-3-1-8(16)2-4-14/h5,7H,1-4,6H2
InChIKeyCFQYOHSULVGLEX-UHFFFAOYSA-N
MW314.14 g/mol
LogP0.20
Rot. Bonds2

About 5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one

5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one (PubChem CID 66310405) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one
PubChem CID66310405
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one
SMILESO=C1CCN(C(=O)Cn2cncc(Br)c2=O)CC1
InChIInChI=1S/C11H12BrN3O3/c12-9-5-13-7-15(11(9)18)6-10(17)14-3-1-8(16)2-4-14/h5,7H,1-4,6H2
InChIKeyCFQYOHSULVGLEX-UHFFFAOYSA-N
XLogP0.20
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 50.20
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-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one (CID 66310405) is 5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one is O=C1CCN(C(=O)Cn2cncc(Br)c2=O)CC1.
What is the InChIKey of 5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one?
The InChIKey is CFQYOHSULVGLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c12-9-5-13-7-15(11(9)18)6-10(17)14-3-1-8(16)2-4-14/h5,7H,1-4,6H2.
What are the key properties of 5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one?
5-bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one has a molecular weight of 314.14 g/mol, XLogP of 0.20, 2 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-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66310405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).