2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one

C9H6BrClN2O — CID 81223581

IUPAC2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CBr)nc2ccc(Cl)cn12
InChIInChI=1S/C9H6BrClN2O/c10-4-7-3-9(14)13-5-6(11)1-2-8(13)12-7/h1-3,5H,4H2
InChIKeyFDBUUNLRPIHBHG-UHFFFAOYSA-N
MW273.52 g/mol
LogP2.24
Rot. Bonds1

About 2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one

2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one (PubChem CID 81223581) has the molecular formula C9H6BrClN2O and a molecular weight of 273.52 g/mol. Its IUPAC name is 2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
PubChem CID81223581
Molecular FormulaC9H6BrClN2O
Molecular Weight273.52 g/mol
Exact Mass271.94
IUPAC Name2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CBr)nc2ccc(Cl)cn12
InChIInChI=1S/C9H6BrClN2O/c10-4-7-3-9(14)13-5-6(11)1-2-8(13)12-7/h1-3,5H,4H2
InChIKeyFDBUUNLRPIHBHG-UHFFFAOYSA-N
XLogP2.24
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.52
LogP ≤ 52.24
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 2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one (CID 81223581) is 2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one is O=c1cc(CBr)nc2ccc(Cl)cn12.
What is the InChIKey of 2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FDBUUNLRPIHBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O/c10-4-7-3-9(14)13-5-6(11)1-2-8(13)12-7/h1-3,5H,4H2.
What are the key properties of 2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one?
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 273.52 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 81223581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).