3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one

C13H9BrN2O — CID 12664177

IUPAC3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one
SMILESCc1nc2c3ccccc3ccn2c(=O)c1Br
InChIInChI=1S/C13H9BrN2O/c1-8-11(14)13(17)16-7-6-9-4-2-3-5-10(9)12(16)15-8/h2-7H,1H3
InChIKeyGZPAIDKGSFPSIO-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.92
Rot. Bonds

About 3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one

3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one (PubChem CID 12664177) has the molecular formula C13H9BrN2O and a molecular weight of 289.13 g/mol. Its IUPAC name is 3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one
PubChem CID12664177
Molecular FormulaC13H9BrN2O
Molecular Weight289.13 g/mol
Exact Mass287.99
IUPAC Name3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one
SMILESCc1nc2c3ccccc3ccn2c(=O)c1Br
InChIInChI=1S/C13H9BrN2O/c1-8-11(14)13(17)16-7-6-9-4-2-3-5-10(9)12(16)15-8/h2-7H,1H3
InChIKeyGZPAIDKGSFPSIO-UHFFFAOYSA-N
XLogP2.92
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2-methylimidazo[2,1-a]isoquinolin-3-yl)methanamine
CID 115027407
2-methyl-3-phenylimidazo[2,1-a]isoquinoline
CID 58517681
ethyl 2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxylate
CID 137251410
2,3,4-trimethylpyrimido[2,1-a]isoindole
CID 23265241
3-methyl-2-phenylimidazo[2,1-a]isoquinoline
CID 757851
benzimidazolo[2,1-a]isoquinoline;ethane
CID 156745272
3-(2,2-dimethylpropyl)imidazo[2,1-a]isoquinolin-2-amine
CID 141154399
1-bromo-3-phenylimidazo[5,1-a]isoquinoline
CID 132583639
3-benzyl-9-hydroxy-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 13243149
7-phenylisoquinolino[2,1-a]quinazolin-6-one
CID 90245172
2-(4-ethylpiperazin-1-yl)pyrimido[2,1-a]isoquinolin-4-one
CID 10403020
N-(1-bromonaphthalen-2-yl)-N,2,3-trimethylimidazo[1,2-a]pyridin-8-amine
CID 22672558

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one?
The IUPAC name of 3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one (CID 12664177) is 3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one?
The canonical SMILES for 3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one is Cc1nc2c3ccccc3ccn2c(=O)c1Br.
What is the InChIKey of 3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one?
The InChIKey is GZPAIDKGSFPSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O/c1-8-11(14)13(17)16-7-6-9-4-2-3-5-10(9)12(16)15-8/h2-7H,1H3.
What are the key properties of 3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one?
3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one has a molecular weight of 289.13 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 12664177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).