3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one

C9H5BrClFN2O — CID 66831405

IUPAC3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(Br)c(CCl)nc2ccc(F)cn12
InChIInChI=1S/C9H5BrClFN2O/c10-8-6(3-11)13-7-2-1-5(12)4-14(7)9(8)15/h1-2,4H,3H2
InChIKeyAYUMHURGYOKHAI-UHFFFAOYSA-N
MW291.51 g/mol
LogP2.33
Rot. Bonds1

About 3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one

3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one (PubChem CID 66831405) has the molecular formula C9H5BrClFN2O and a molecular weight of 291.51 g/mol. Its IUPAC name is 3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one
PubChem CID66831405
Molecular FormulaC9H5BrClFN2O
Molecular Weight291.51 g/mol
Exact Mass289.93
IUPAC Name3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(Br)c(CCl)nc2ccc(F)cn12
InChIInChI=1S/C9H5BrClFN2O/c10-8-6(3-11)13-7-2-1-5(12)4-14(7)9(8)15/h1-2,4H,3H2
InChIKeyAYUMHURGYOKHAI-UHFFFAOYSA-N
XLogP2.33
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.51
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one (CID 66831405) is 3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one is O=c1c(Br)c(CCl)nc2ccc(F)cn12.
What is the InChIKey of 3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AYUMHURGYOKHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClFN2O/c10-8-6(3-11)13-7-2-1-5(12)4-14(7)9(8)15/h1-2,4H,3H2.
What are the key properties of 3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one?
3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 291.51 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 66831405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).