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

C8H10BrFN2O — CID 130834379

IUPAC5-bromo-3-(3-fluorobutyl)pyrimidin-4-one
SMILESCC(F)CCn1cncc(Br)c1=O
InChIInChI=1S/C8H10BrFN2O/c1-6(10)2-3-12-5-11-4-7(9)8(12)13/h4-6H,2-3H2,1H3
InChIKeyKDFGTIKOUWOWKK-UHFFFAOYSA-N
MW249.08 g/mol
LogP1.75
Rot. Bonds3

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

5-bromo-3-(3-fluorobutyl)pyrimidin-4-one (PubChem CID 130834379) has the molecular formula C8H10BrFN2O and a molecular weight of 249.08 g/mol. Its IUPAC name is 5-bromo-3-(3-fluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3-fluorobutyl)pyrimidin-4-one
PubChem CID130834379
Molecular FormulaC8H10BrFN2O
Molecular Weight249.08 g/mol
Exact Mass248.00
IUPAC Name5-bromo-3-(3-fluorobutyl)pyrimidin-4-one
SMILESCC(F)CCn1cncc(Br)c1=O
InChIInChI=1S/C8H10BrFN2O/c1-6(10)2-3-12-5-11-4-7(9)8(12)13/h4-6H,2-3H2,1H3
InChIKeyKDFGTIKOUWOWKK-UHFFFAOYSA-N
XLogP1.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-3-methyl-4(3H)-pyrimidinone
CID 824635
5-Bromo-3-(2,2,2-trifluoroethyl)-3,4-dihydropyrimidin-4-one
CID 66307880
5-Bromo-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 66308916
5-Bromo-3-(3-fluorocyclobutyl)pyrimidin-4-one
CID 166981744
5-Bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one
CID 166981877
5-bromo-3-[(1R,2S)-2-fluorocyclopropyl]pyrimidin-4-one
CID 166981881
5-bromo-3-[(2S)-2-fluorocyclopropyl]pyrimidin-4-one
CID 170654480
5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one
CID 170654509
5-bromo-3-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one
CID 170654516
5-Bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66310852
5-Bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66310946
5-Bromo-3-(2-fluoroethyl)pyrimidin-4-one
CID 80694151

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-fluorobutyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3-fluorobutyl)pyrimidin-4-one (CID 130834379) is 5-bromo-3-(3-fluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3-fluorobutyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3-fluorobutyl)pyrimidin-4-one is CC(F)CCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(3-fluorobutyl)pyrimidin-4-one?
The InChIKey is KDFGTIKOUWOWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrFN2O/c1-6(10)2-3-12-5-11-4-7(9)8(12)13/h4-6H,2-3H2,1H3.
What are the key properties of 5-bromo-3-(3-fluorobutyl)pyrimidin-4-one?
5-bromo-3-(3-fluorobutyl)pyrimidin-4-one has a molecular weight of 249.08 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-fluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 130834379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).