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

C13H21BrN4O3 — CID 114431857

IUPACmethyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate
SMILESCCN(CC)CCNc1cnn(CC(=O)OC)c(=O)c1Br
InChIInChI=1S/C13H21BrN4O3/c1-4-17(5-2)7-6-15-10-8-16-18(9-11(19)21-3)13(20)12(10)14/h8,15H,4-7,9H2,1-3H3
InChIKeyHZBZLGFCPVYLLA-UHFFFAOYSA-N
MW361.24 g/mol
LogP0.93
Rot. Bonds8

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

methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114431857) has the molecular formula C13H21BrN4O3 and a molecular weight of 361.24 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate
PubChem CID114431857
Molecular FormulaC13H21BrN4O3
Molecular Weight361.24 g/mol
Exact Mass360.08
IUPAC Namemethyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate
SMILESCCN(CC)CCNc1cnn(CC(=O)OC)c(=O)c1Br
InChIInChI=1S/C13H21BrN4O3/c1-4-17(5-2)7-6-15-10-8-16-18(9-11(19)21-3)13(20)12(10)14/h8,15H,4-7,9H2,1-3H3
InChIKeyHZBZLGFCPVYLLA-UHFFFAOYSA-N
XLogP0.93
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437099
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 106294658
methyl 2-[5-chloro-4-[2-[ethyl(methyl)amino]ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437296
methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate
CID 114442217
methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
CID 114441227
methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 106177752
methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate
CID 114438861
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-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434336
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-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate (CID 114431857) is methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate is CCN(CC)CCNc1cnn(CC(=O)OC)c(=O)c1Br.
What is the InChIKey of methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is HZBZLGFCPVYLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O3/c1-4-17(5-2)7-6-15-10-8-16-18(9-11(19)21-3)13(20)12(10)14/h8,15H,4-7,9H2,1-3H3.
What are the key properties of methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 361.24 g/mol, XLogP of 0.93, 8 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-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114431857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).