3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one

C9H9Br3N2O — CID 13312960

IUPAC3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CCC(Br)(Br)c2ncc(Br)c(=O)n21
InChIInChI=1S/C9H9Br3N2O/c1-5-2-3-9(11,12)8-13-4-6(10)7(15)14(5)8/h4-5H,2-3H2,1H3
InChIKeySQWSRGTXANWLLI-UHFFFAOYSA-N
MW400.90 g/mol
LogP3.30
Rot. Bonds

About 3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one

3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one (PubChem CID 13312960) has the molecular formula C9H9Br3N2O and a molecular weight of 400.90 g/mol. Its IUPAC name is 3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
PubChem CID13312960
Molecular FormulaC9H9Br3N2O
Molecular Weight400.90 g/mol
Exact Mass397.83
IUPAC Name3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CCC(Br)(Br)c2ncc(Br)c(=O)n21
InChIInChI=1S/C9H9Br3N2O/c1-5-2-3-9(11,12)8-13-4-6(10)7(15)14(5)8/h4-5H,2-3H2,1H3
InChIKeySQWSRGTXANWLLI-UHFFFAOYSA-N
XLogP3.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one (CID 13312960) is 3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one is CC1CCC(Br)(Br)c2ncc(Br)c(=O)n21.
What is the InChIKey of 3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SQWSRGTXANWLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br3N2O/c1-5-2-3-9(11,12)8-13-4-6(10)7(15)14(5)8/h4-5H,2-3H2,1H3.
What are the key properties of 3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 400.90 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,9-tribromo-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 13312960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).