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

C13H21BrN4O3 — CID 106278313

IUPAC3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1cnn(CCOC)c(=O)c1Br
InChIInChI=1S/C13H21BrN4O3/c1-13(2,12(20)15-3)8-16-9-7-17-18(5-6-21-4)11(19)10(9)14/h7,16H,5-6,8H2,1-4H3,(H,15,20)
InChIKeyKDPYLSZFYBSZLF-UHFFFAOYSA-N
MW361.24 g/mol
LogP0.84
Rot. Bonds7

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

3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide (PubChem CID 106278313) has the molecular formula C13H21BrN4O3 and a molecular weight of 361.24 g/mol. Its IUPAC name is 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide
PubChem CID106278313
Molecular FormulaC13H21BrN4O3
Molecular Weight361.24 g/mol
Exact Mass360.08
IUPAC Name3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1cnn(CCOC)c(=O)c1Br
InChIInChI=1S/C13H21BrN4O3/c1-13(2,12(20)15-3)8-16-9-7-17-18(5-6-21-4)11(19)10(9)14/h7,16H,5-6,8H2,1-4H3,(H,15,20)
InChIKeyKDPYLSZFYBSZLF-UHFFFAOYSA-N
XLogP0.84
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide with MolForge

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Related Compounds

methyl 2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]acetate
CID 114432347
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106177918
4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106248235
tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
CID 104933125
4-bromo-2-(2-methoxyethyl)-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913926
4-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]butanamide
CID 114433893
2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)acetamide
CID 114441419
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N-propylpropanamide
CID 114436554
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114437190
3-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 106277890
4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one
CID 114443473
4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 114442483

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide (CID 106278313) is 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNc1cnn(CCOC)c(=O)c1Br.
What is the InChIKey of 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide?
The InChIKey is KDPYLSZFYBSZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O3/c1-13(2,12(20)15-3)8-16-9-7-17-18(5-6-21-4)11(19)10(9)14/h7,16H,5-6,8H2,1-4H3,(H,15,20).
What are the key properties of 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide?
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide has a molecular weight of 361.24 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 106278313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).