5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one

C8H11BrN2O2 — CID 66308284

IUPAC5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCCO
InChIInChI=1S/C8H11BrN2O2/c9-7-5-10-6-11(8(7)13)3-1-2-4-12/h5-6,12H,1-4H2
InChIKeyWPIJCSQFUNHPBY-UHFFFAOYSA-N
MW247.09 g/mol
LogP0.78
Rot. Bonds4

About 5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one

5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one (PubChem CID 66308284) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one
PubChem CID66308284
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCCO
InChIInChI=1S/C8H11BrN2O2/c9-7-5-10-6-11(8(7)13)3-1-2-4-12/h5-6,12H,1-4H2
InChIKeyWPIJCSQFUNHPBY-UHFFFAOYSA-N
XLogP0.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one (CID 66308284) is 5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one is O=c1c(Br)cncn1CCCCO.
What is the InChIKey of 5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one?
The InChIKey is WPIJCSQFUNHPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c9-7-5-10-6-11(8(7)13)3-1-2-4-12/h5-6,12H,1-4H2.
What are the key properties of 5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one?
5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one has a molecular weight of 247.09 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-hydroxybutyl)pyrimidin-4-one is sourced from PubChem (CID 66308284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).