methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate

C12H17BrN4O4 — CID 114433633

IUPACmethyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate
SMILESCCCNC(=O)CNc1cnn(CC(=O)OC)c(=O)c1Br
InChIInChI=1S/C12H17BrN4O4/c1-3-4-14-9(18)6-15-8-5-16-17(7-10(19)21-2)12(20)11(8)13/h5,15H,3-4,6-7H2,1-2H3,(H,14,18)
InChIKeyRRBPLJFMYUZOOI-UHFFFAOYSA-N
MW361.20 g/mol
LogP0.12
Rot. Bonds7

About methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate

methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate (PubChem CID 114433633) has the molecular formula C12H17BrN4O4 and a molecular weight of 361.20 g/mol. Its IUPAC name is methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate
PubChem CID114433633
Molecular FormulaC12H17BrN4O4
Molecular Weight361.20 g/mol
Exact Mass360.04
IUPAC Namemethyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate
SMILESCCCNC(=O)CNc1cnn(CC(=O)OC)c(=O)c1Br
InChIInChI=1S/C12H17BrN4O4/c1-3-4-14-9(18)6-15-8-5-16-17(7-10(19)21-2)12(20)11(8)13/h5,15H,3-4,6-7H2,1-2H3,(H,14,18)
InChIKeyRRBPLJFMYUZOOI-UHFFFAOYSA-N
XLogP0.12
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate with MolForge

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Related Compounds

2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N-propylacetamide
CID 114433642
2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]-N-propylacetamide
CID 114433638
methyl 2-[5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 106294658
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-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437099
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N-propylpropanamide
CID 114436554
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436551
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate (CID 114433633) is methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate is CCCNC(=O)CNc1cnn(CC(=O)OC)c(=O)c1Br.
What is the InChIKey of methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate?
The InChIKey is RRBPLJFMYUZOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O4/c1-3-4-14-9(18)6-15-8-5-16-17(7-10(19)21-2)12(20)11(8)13/h5,15H,3-4,6-7H2,1-2H3,(H,14,18).
What are the key properties of methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate?
methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate has a molecular weight of 361.20 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate is sourced from PubChem (CID 114433633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).