N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide

C12H18BrN3O — CID 104672746

IUPACN-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NC(CBr)C(C)C)c(C)nn1
InChIInChI=1S/C12H18BrN3O/c1-7(2)11(6-13)14-12(17)10-5-8(3)15-16-9(10)4/h5,7,11H,6H2,1-4H3,(H,14,17)
InChIKeyQLJWFYTWJLOKMR-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.24
Rot. Bonds4

About N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide

N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide (PubChem CID 104672746) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
PubChem CID104672746
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NC(CBr)C(C)C)c(C)nn1
InChIInChI=1S/C12H18BrN3O/c1-7(2)11(6-13)14-12(17)10-5-8(3)15-16-9(10)4/h5,7,11H,6H2,1-4H3,(H,14,17)
InChIKeyQLJWFYTWJLOKMR-UHFFFAOYSA-N
XLogP2.24
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromo-4-methylpentan-3-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 106355201
N-[(2R)-1-hydroxypropan-2-yl]-3,6-dimethylpyridazine-4-carboxamide
CID 104671187
3,6-dimethyl-N-(3-oxobutan-2-yl)pyridazine-4-carboxamide
CID 104670537
N-(4-aminobutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 104668957
methyl 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]propanoate
CID 104671773
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 104670487
N-(5-hydroxypentan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 112548731
N-(4-aminopentan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 113439579
N-(1-hydroxybutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 115875451
N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide
CID 82891279
N-(1-aminobutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 104671527
2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 113439190

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide (CID 104672746) is N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide is Cc1cc(C(=O)NC(CBr)C(C)C)c(C)nn1.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide?
The InChIKey is QLJWFYTWJLOKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-7(2)11(6-13)14-12(17)10-5-8(3)15-16-9(10)4/h5,7,11H,6H2,1-4H3,(H,14,17).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide?
N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide has a molecular weight of 300.20 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide is sourced from PubChem (CID 104672746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).