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

C11H15BrN2O2 — CID 66310849

IUPAC5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCC1CCCO1
InChIInChI=1S/C11H15BrN2O2/c12-10-7-13-8-14(11(10)15)5-1-3-9-4-2-6-16-9/h7-9H,1-6H2
InChIKeyZURVUODJUWNSDX-UHFFFAOYSA-N
MW287.16 g/mol
LogP1.97
Rot. Bonds4

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

5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one (PubChem CID 66310849) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
PubChem CID66310849
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCC1CCCO1
InChIInChI=1S/C11H15BrN2O2/c12-10-7-13-8-14(11(10)15)5-1-3-9-4-2-6-16-9/h7-9H,1-6H2
InChIKeyZURVUODJUWNSDX-UHFFFAOYSA-N
XLogP1.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one (CID 66310849) is 5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one is O=c1c(Br)cncn1CCCC1CCCO1.
What is the InChIKey of 5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The InChIKey is ZURVUODJUWNSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c12-10-7-13-8-14(11(10)15)5-1-3-9-4-2-6-16-9/h7-9H,1-6H2.
What are the key properties of 5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one has a molecular weight of 287.16 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one is sourced from PubChem (CID 66310849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).