methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate

C12H18BrN3O4 — CID 114442217

IUPACmethyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(C)CNc1cnn(CC(=O)OC)c(=O)c1Br
InChIInChI=1S/C12H18BrN3O4/c1-4-20-8(2)5-14-9-6-15-16(7-10(17)19-3)12(18)11(9)13/h6,8,14H,4-5,7H2,1-3H3
InChIKeyCEEFEHAWXUCIDO-UHFFFAOYSA-N
MW348.20 g/mol
LogP1.02
Rot. Bonds7

About methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate

methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate (PubChem CID 114442217) has the molecular formula C12H18BrN3O4 and a molecular weight of 348.20 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate
PubChem CID114442217
Molecular FormulaC12H18BrN3O4
Molecular Weight348.20 g/mol
Exact Mass347.05
IUPAC Namemethyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(C)CNc1cnn(CC(=O)OC)c(=O)c1Br
InChIInChI=1S/C12H18BrN3O4/c1-4-20-8(2)5-14-9-6-15-16(7-10(17)19-3)12(18)11(9)13/h6,8,14H,4-5,7H2,1-3H3
InChIKeyCEEFEHAWXUCIDO-UHFFFAOYSA-N
XLogP1.02
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
CID 114441227
4-bromo-5-(2-ethoxypropylamino)-2-propylpyridazin-3-one
CID 114442219
methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 106177752
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114431857
methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate
CID 114433633
methyl 2-[5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 106294658
methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114433480
methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate
CID 114433328
methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437099
methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114434936
methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114435159

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate (CID 114442217) is methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate is CCOC(C)CNc1cnn(CC(=O)OC)c(=O)c1Br.
What is the InChIKey of methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate?
The InChIKey is CEEFEHAWXUCIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O4/c1-4-20-8(2)5-14-9-6-15-16(7-10(17)19-3)12(18)11(9)13/h6,8,14H,4-5,7H2,1-3H3.
What are the key properties of methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate has a molecular weight of 348.20 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114442217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).