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

C12H18BrN3O3 — CID 115624202

IUPACmethyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1cnn(C)c(=O)c1Br
InChIInChI=1S/C12H18BrN3O3/c1-7(2)5-8(12(18)19-4)15-9-6-14-16(3)11(17)10(9)13/h6-8,15H,5H2,1-4H3
InChIKeyYQEFXHULVOYLRC-UHFFFAOYSA-N
MW332.20 g/mol
LogP1.54
Rot. Bonds5

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

methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate (PubChem CID 115624202) has the molecular formula C12H18BrN3O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate
PubChem CID115624202
Molecular FormulaC12H18BrN3O3
Molecular Weight332.20 g/mol
Exact Mass331.05
IUPAC Namemethyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1cnn(C)c(=O)c1Br
InChIInChI=1S/C12H18BrN3O3/c1-7(2)5-8(12(18)19-4)15-9-6-14-16(3)11(17)10(9)13/h6-8,15H,5H2,1-4H3
InChIKeyYQEFXHULVOYLRC-UHFFFAOYSA-N
XLogP1.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one
CID 95624933
4-bromo-5-(butan-2-ylamino)-2-methylpyridazin-3-one
CID 115623899
2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid
CID 169493711
4-bromo-2-methyl-5-(2-methylpentan-3-ylamino)pyridazin-3-one
CID 115624134
4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
CID 115658848
4-bromo-5-(hexan-2-ylamino)-2-methylpyridazin-3-one
CID 114436919
4-bromo-5-hydrazinyl-2-methylpyridazin-3-one
CID 114443868
4-bromo-5-(1-hydroxypentan-3-ylamino)-2-methylpyridazin-3-one
CID 115644216
methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate
CID 79840523
methyl 2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoate
CID 22236198
4-bromo-5-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-methylpyridazin-3-one
CID 133303054
4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 115764304

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate (CID 115624202) is methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1cnn(C)c(=O)c1Br.
What is the InChIKey of methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate?
The InChIKey is YQEFXHULVOYLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3/c1-7(2)5-8(12(18)19-4)15-9-6-14-16(3)11(17)10(9)13/h6-8,15H,5H2,1-4H3.
What are the key properties of methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate?
methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate has a molecular weight of 332.20 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 115624202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).