6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C12H9Cl2F3N2O — CID 155463957

IUPAC6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2cc(C(F)(F)F)cc(Cl)n2c(=O)c1CCCl
InChIInChI=1S/C12H9Cl2F3N2O/c1-6-8(2-3-13)11(20)19-9(14)4-7(12(15,16)17)5-10(19)18-6/h4-5H,2-3H2,1H3
InChIKeyGJHLICASRCZRHM-UHFFFAOYSA-N
MW325.12 g/mol
LogP3.46
Rot. Bonds2

About 6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 155463957) has the molecular formula C12H9Cl2F3N2O and a molecular weight of 325.12 g/mol. Its IUPAC name is 6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID155463957
Molecular FormulaC12H9Cl2F3N2O
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2cc(C(F)(F)F)cc(Cl)n2c(=O)c1CCCl
InChIInChI=1S/C12H9Cl2F3N2O/c1-6-8(2-3-13)11(20)19-9(14)4-7(12(15,16)17)5-10(19)18-6/h4-5H,2-3H2,1H3
InChIKeyGJHLICASRCZRHM-UHFFFAOYSA-N
XLogP3.46
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 155463957) is 6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is Cc1nc2cc(C(F)(F)F)cc(Cl)n2c(=O)c1CCCl.
What is the InChIKey of 6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GJHLICASRCZRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3N2O/c1-6-8(2-3-13)11(20)19-9(14)4-7(12(15,16)17)5-10(19)18-6/h4-5H,2-3H2,1H3.
What are the key properties of 6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 325.12 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-chloroethyl)-2-methyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 155463957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).