ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate

C13H20BrN3O3 — CID 114435725

IUPACethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate
SMILESCCOC(=O)C(C)Nc1cnn(CC(C)C)c(=O)c1Br
InChIInChI=1S/C13H20BrN3O3/c1-5-20-13(19)9(4)16-10-6-15-17(7-8(2)3)12(18)11(10)14/h6,8-9,16H,5,7H2,1-4H3
InChIKeyDLVBQHJNDJXQLH-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.03
Rot. Bonds6

About ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate

ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate (PubChem CID 114435725) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate
PubChem CID114435725
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Nameethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate
SMILESCCOC(=O)C(C)Nc1cnn(CC(C)C)c(=O)c1Br
InChIInChI=1S/C13H20BrN3O3/c1-5-20-13(19)9(4)16-10-6-15-17(7-8(2)3)12(18)11(10)14/h6,8-9,16H,5,7H2,1-4H3
InChIKeyDLVBQHJNDJXQLH-UHFFFAOYSA-N
XLogP2.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate with MolForge

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Related Compounds

ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114435733
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-methylacetamide
CID 114432996
4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114433703
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433014
methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114433480
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-ethylacetamide
CID 114433599
3-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-propylpropanamide
CID 114436543
2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]-N-ethylpropanamide
CID 114435614
4-bromo-5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-(2-methylpropyl)pyridazin-3-one
CID 114435658
2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylpropanamide
CID 114435402
2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide
CID 114441577
4-bromo-5-(4-methylpentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114434648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate?
The IUPAC name of ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate (CID 114435725) is ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate is CCOC(=O)C(C)Nc1cnn(CC(C)C)c(=O)c1Br.
What is the InChIKey of ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate?
The InChIKey is DLVBQHJNDJXQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-5-20-13(19)9(4)16-10-6-15-17(7-8(2)3)12(18)11(10)14/h6,8-9,16H,5,7H2,1-4H3.
What are the key properties of ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate?
ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate has a molecular weight of 346.23 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate is sourced from PubChem (CID 114435725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).