2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid

C10H14BrN3O3 — CID 169493711

IUPAC2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1cnn(C)c(=O)c1Br)C(=O)O
InChIInChI=1S/C10H14BrN3O3/c1-5(2)8(10(16)17)13-6-4-12-14(3)9(15)7(6)11/h4-5,8,13H,1-3H3,(H,16,17)
InChIKeyCVOIVSYQXKEAIX-UHFFFAOYSA-N
MW304.14 g/mol
LogP1.06
Rot. Bonds4

About 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid

2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 169493711) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid
PubChem CID169493711
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Name2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1cnn(C)c(=O)c1Br)C(=O)O
InChIInChI=1S/C10H14BrN3O3/c1-5(2)8(10(16)17)13-6-4-12-14(3)9(15)7(6)11/h4-5,8,13H,1-3H3,(H,16,17)
InChIKeyCVOIVSYQXKEAIX-UHFFFAOYSA-N
XLogP1.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-methyl-5-(2-methylpentan-3-ylamino)pyridazin-3-one
CID 115624134
4-bromo-5-(butan-2-ylamino)-2-methylpyridazin-3-one
CID 115623899
4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
CID 115658848
methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate
CID 115624202
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
4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one
CID 95624933
4-bromo-5-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-methylpyridazin-3-one
CID 133303054
4-bromo-2-methyl-5-[1-(5-methylfuran-2-yl)ethylamino]pyridazin-3-one
CID 113235044
4-bromo-5-[1-(4-ethylphenyl)ethylamino]-2-methylpyridazin-3-one
CID 115623969
4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one
CID 114437422

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid (CID 169493711) is 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid is CC(C)C(Nc1cnn(C)c(=O)c1Br)C(=O)O.
What is the InChIKey of 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is CVOIVSYQXKEAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c1-5(2)8(10(16)17)13-6-4-12-14(3)9(15)7(6)11/h4-5,8,13H,1-3H3,(H,16,17).
What are the key properties of 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid?
2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 304.14 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 169493711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).