3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one

C11H11ClN2O — CID 817866

IUPAC3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2ccccn2c(=O)c1CCCl
InChIInChI=1S/C11H11ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-4,7H,5-6H2,1H3
InChIKeyLFTGLYCNMGGMKL-UHFFFAOYSA-N
MW222.68 g/mol
LogP1.78
Rot. Bonds2

About 3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one

3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 817866) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID817866
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2ccccn2c(=O)c1CCCl
InChIInChI=1S/C11H11ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-4,7H,5-6H2,1H3
InChIKeyLFTGLYCNMGGMKL-UHFFFAOYSA-N
XLogP1.78
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 51.78
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-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one (CID 817866) is 3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one is Cc1nc2ccccn2c(=O)c1CCCl.
What is the InChIKey of 3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LFTGLYCNMGGMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-4,7H,5-6H2,1H3.
What are the key properties of 3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one?
3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 222.68 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 817866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).