3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one

C12H12BrFN2O — CID 68855155

IUPAC3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one
SMILESCCCCc1nc2ccc(F)cn2c(=O)c1Br
InChIInChI=1S/C12H12BrFN2O/c1-2-3-4-9-11(13)12(17)16-7-8(14)5-6-10(16)15-9/h5-7H,2-4H2,1H3
InChIKeyFQYUUELUGWEURE-UHFFFAOYSA-N
MW299.14 g/mol
LogP2.94
Rot. Bonds3

About 3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one

3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one (PubChem CID 68855155) has the molecular formula C12H12BrFN2O and a molecular weight of 299.14 g/mol. Its IUPAC name is 3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one
PubChem CID68855155
Molecular FormulaC12H12BrFN2O
Molecular Weight299.14 g/mol
Exact Mass298.01
IUPAC Name3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one
SMILESCCCCc1nc2ccc(F)cn2c(=O)c1Br
InChIInChI=1S/C12H12BrFN2O/c1-2-3-4-9-11(13)12(17)16-7-8(14)5-6-10(16)15-9/h5-7H,2-4H2,1H3
InChIKeyFQYUUELUGWEURE-UHFFFAOYSA-N
XLogP2.94
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one (CID 68855155) is 3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one is CCCCc1nc2ccc(F)cn2c(=O)c1Br.
What is the InChIKey of 3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FQYUUELUGWEURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O/c1-2-3-4-9-11(13)12(17)16-7-8(14)5-6-10(16)15-9/h5-7H,2-4H2,1H3.
What are the key properties of 3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one?
3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 299.14 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-butyl-7-fluoropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 68855155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).