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

C9H6BrClN2O — CID 776362

IUPAC7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CCl)nc2ccc(Br)cn12
InChIInChI=1S/C9H6BrClN2O/c10-6-1-2-8-12-7(4-11)3-9(14)13(8)5-6/h1-3,5H,4H2
InChIKeyHKULCEKJGGNDSO-UHFFFAOYSA-N
MW273.52 g/mol
LogP2.20
Rot. Bonds1

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

7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 776362) has the molecular formula C9H6BrClN2O and a molecular weight of 273.52 g/mol. Its IUPAC name is 7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID776362
Molecular FormulaC9H6BrClN2O
Molecular Weight273.52 g/mol
Exact Mass271.94
IUPAC Name7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CCl)nc2ccc(Br)cn12
InChIInChI=1S/C9H6BrClN2O/c10-6-1-2-8-12-7(4-11)3-9(14)13(8)5-6/h1-3,5H,4H2
InChIKeyHKULCEKJGGNDSO-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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 7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 776362) is 7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CCl)nc2ccc(Br)cn12.
What is the InChIKey of 7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HKULCEKJGGNDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O/c10-6-1-2-8-12-7(4-11)3-9(14)13(8)5-6/h1-3,5H,4H2.
What are the key properties of 7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one?
7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 273.52 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 776362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).