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

C10H13BrN4O4 — CID 114433480

IUPACmethyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(C)C(N)=O)c(Br)c1=O
InChIInChI=1S/C10H13BrN4O4/c1-5(9(12)17)14-6-3-13-15(4-7(16)19-2)10(18)8(6)11/h3,5,14H,4H2,1-2H3,(H2,12,17)
InChIKeyIWIHFFDSUMIBGU-UHFFFAOYSA-N
MW333.14 g/mol
LogP-0.54
Rot. Bonds5

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

methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate (PubChem CID 114433480) has the molecular formula C10H13BrN4O4 and a molecular weight of 333.14 g/mol. Its IUPAC name is methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
PubChem CID114433480
Molecular FormulaC10H13BrN4O4
Molecular Weight333.14 g/mol
Exact Mass332.01
IUPAC Namemethyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(C)C(N)=O)c(Br)c1=O
InChIInChI=1S/C10H13BrN4O4/c1-5(9(12)17)14-6-3-13-15(4-7(16)19-2)10(18)8(6)11/h3,5,14H,4H2,1-2H3,(H2,12,17)
InChIKeyIWIHFFDSUMIBGU-UHFFFAOYSA-N
XLogP-0.54
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 106177752
methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate
CID 114433328
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
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-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114433407
methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
CID 114441227
methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate
CID 114442217
ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate
CID 114435725
methyl 2-[5-bromo-4-(2-methylbut-3-yn-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438411
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
ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114435733

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate (CID 114433480) is methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC(C)C(N)=O)c(Br)c1=O.
What is the InChIKey of methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
The InChIKey is IWIHFFDSUMIBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O4/c1-5(9(12)17)14-6-3-13-15(4-7(16)19-2)10(18)8(6)11/h3,5,14H,4H2,1-2H3,(H2,12,17).
What are the key properties of methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate has a molecular weight of 333.14 g/mol, XLogP of -0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114433480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).