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

C11H16BrN3O5 — CID 114437099

IUPACmethyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCCOCCO)c(Br)c1=O
InChIInChI=1S/C11H16BrN3O5/c1-19-9(17)7-15-11(18)10(12)8(6-14-15)13-2-4-20-5-3-16/h6,13,16H,2-5,7H2,1H3
InChIKeyFICLEHUIWKQUPP-UHFFFAOYSA-N
MW350.17 g/mol
LogP-0.40
Rot. Bonds8

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

methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114437099) has the molecular formula C11H16BrN3O5 and a molecular weight of 350.17 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
PubChem CID114437099
Molecular FormulaC11H16BrN3O5
Molecular Weight350.17 g/mol
Exact Mass349.03
IUPAC Namemethyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCCOCCO)c(Br)c1=O
InChIInChI=1S/C11H16BrN3O5/c1-19-9(17)7-15-11(18)10(12)8(6-14-15)13-2-4-20-5-3-16/h6,13,16H,2-5,7H2,1H3
InChIKeyFICLEHUIWKQUPP-UHFFFAOYSA-N
XLogP-0.40
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
CID 106311103
methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114431857
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 106177752
methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate
CID 114433633
4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one
CID 106311115
4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 106311127
methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
CID 114441227
methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 106177816
methyl 2-[5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 106294658
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-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate
CID 114442217

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate (CID 114437099) is methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCCOCCO)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is FICLEHUIWKQUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O5/c1-19-9(17)7-15-11(18)10(12)8(6-14-15)13-2-4-20-5-3-16/h6,13,16H,2-5,7H2,1H3.
What are the key properties of methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 350.17 g/mol, XLogP of -0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114437099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).