3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione

C12H15BrN4O4 — CID 114439586

IUPAC3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione
SMILESCOCCn1ncc(NC2CC(=O)N(C)C2=O)c(Br)c1=O
InChIInChI=1S/C12H15BrN4O4/c1-16-9(18)5-7(11(16)19)15-8-6-14-17(3-4-21-2)12(20)10(8)13/h6-7,15H,3-5H2,1-2H3
InChIKeyQSAICUONNYPTQF-UHFFFAOYSA-N
MW359.18 g/mol
LogP-0.18
Rot. Bonds5

About 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione

3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione (PubChem CID 114439586) has the molecular formula C12H15BrN4O4 and a molecular weight of 359.18 g/mol. Its IUPAC name is 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione
PubChem CID114439586
Molecular FormulaC12H15BrN4O4
Molecular Weight359.18 g/mol
Exact Mass358.03
IUPAC Name3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione
SMILESCOCCn1ncc(NC2CC(=O)N(C)C2=O)c(Br)c1=O
InChIInChI=1S/C12H15BrN4O4/c1-16-9(18)5-7(11(16)19)15-8-6-14-17(3-4-21-2)12(20)10(8)13/h6-7,15H,3-5H2,1-2H3
InChIKeyQSAICUONNYPTQF-UHFFFAOYSA-N
XLogP-0.18
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione
CID 114439582
4-bromo-2-(2-methoxyethyl)-5-(oxan-4-ylamino)pyridazin-3-one
CID 114433735
4-bromo-2-(2-methoxyethyl)-5-[(5-oxopyrrolidin-3-yl)amino]pyridazin-3-one
CID 106191911
4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114440168
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-1-methylpiperidine-2,6-dione
CID 114439706
4-bromo-5-[(2,4-dimethylcyclohexyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114438394
4-bromo-5-[(3,4-dimethylcyclohexyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439049
4-bromo-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114436041
4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114504770
3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrrolidine-2,5-dione
CID 54962543
4-bromo-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)amino]pyridazin-3-one
CID 114433463
4-bromo-5-(2-cyclopropylpropylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114442181

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione (CID 114439586) is 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione is COCCn1ncc(NC2CC(=O)N(C)C2=O)c(Br)c1=O.
What is the InChIKey of 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione?
The InChIKey is QSAICUONNYPTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O4/c1-16-9(18)5-7(11(16)19)15-8-6-14-17(3-4-21-2)12(20)10(8)13/h6-7,15H,3-5H2,1-2H3.
What are the key properties of 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione?
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione has a molecular weight of 359.18 g/mol, XLogP of -0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 114439586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).