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

C13H14BrN3O4 — CID 114433407

IUPACmethyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(C)c2ccco2)c(Br)c1=O
InChIInChI=1S/C13H14BrN3O4/c1-8(10-4-3-5-21-10)16-9-6-15-17(7-11(18)20-2)13(19)12(9)14/h3-6,8,16H,7H2,1-2H3
InChIKeyXONXLULWSPLVQV-UHFFFAOYSA-N
MW356.18 g/mol
LogP1.94
Rot. Bonds5

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

methyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114433407) has the molecular formula C13H14BrN3O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate
PubChem CID114433407
Molecular FormulaC13H14BrN3O4
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Namemethyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(C)c2ccco2)c(Br)c1=O
InChIInChI=1S/C13H14BrN3O4/c1-8(10-4-3-5-21-10)16-9-6-15-17(7-11(18)20-2)13(19)12(9)14/h3-6,8,16H,7H2,1-2H3
InChIKeyXONXLULWSPLVQV-UHFFFAOYSA-N
XLogP1.94
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate
CID 114433328
methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
CID 114441227
4-chloro-5-[1-(furan-2-yl)ethylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 115573815
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-[(4-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114438589
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-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437099
methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114431857
methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114435159
4-bromo-5-[1-(2-chlorophenyl)ethylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114435807
methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 106177816

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate (CID 114433407) is methyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC(C)c2ccco2)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is XONXLULWSPLVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4/c1-8(10-4-3-5-21-10)16-9-6-15-17(7-11(18)20-2)13(19)12(9)14/h3-6,8,16H,7H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 356.18 g/mol, XLogP of 1.94, 5 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-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114433407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).