methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate

C11H12BrN5O3 — CID 114438861

IUPACmethyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2ncc[nH]2)c(Br)c1=O
InChIInChI=1S/C11H12BrN5O3/c1-20-9(18)6-17-11(19)10(12)7(4-16-17)15-5-8-13-2-3-14-8/h2-4,15H,5-6H2,1H3,(H,13,14)
InChIKeyRLJHSQVHFKIGOW-UHFFFAOYSA-N
MW342.15 g/mol
LogP0.51
Rot. Bonds5

About methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate

methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate (PubChem CID 114438861) has the molecular formula C11H12BrN5O3 and a molecular weight of 342.15 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate
PubChem CID114438861
Molecular FormulaC11H12BrN5O3
Molecular Weight342.15 g/mol
Exact Mass341.01
IUPAC Namemethyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2ncc[nH]2)c(Br)c1=O
InChIInChI=1S/C11H12BrN5O3/c1-20-9(18)6-17-11(19)10(12)7(4-16-17)15-5-8-13-2-3-14-8/h2-4,15H,5-6H2,1H3,(H,13,14)
InChIKeyRLJHSQVHFKIGOW-UHFFFAOYSA-N
XLogP0.51
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
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
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-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114431857
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-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434378
methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
CID 114441227
methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437099
methyl 2-[5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 106294658
methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 106177752

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate (CID 114438861) is methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCc2ncc[nH]2)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate?
The InChIKey is RLJHSQVHFKIGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O3/c1-20-9(18)6-17-11(19)10(12)7(4-16-17)15-5-8-13-2-3-14-8/h2-4,15H,5-6H2,1H3,(H,13,14).
What are the key properties of methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate has a molecular weight of 342.15 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114438861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).