N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide

C12H16BrN3O — CID 89033746

IUPACN-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide
SMILESC=CCC/N=C(\C)Nc1cc(Br)cn(C)c1=O
InChIInChI=1S/C12H16BrN3O/c1-4-5-6-14-9(2)15-11-7-10(13)8-16(3)12(11)17/h4,7-8H,1,5-6H2,2-3H3,(H,14,15)
InChIKeyKXDJMCNMFYZAFJ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.55
Rot. Bonds4

About N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide

N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide (PubChem CID 89033746) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide.

Molecular Properties

Compound NameN-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide
PubChem CID89033746
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC NameN-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide
SMILESC=CCC/N=C(\C)Nc1cc(Br)cn(C)c1=O
InChIInChI=1S/C12H16BrN3O/c1-4-5-6-14-9(2)15-11-7-10(13)8-16(3)12(11)17/h4,7-8H,1,5-6H2,2-3H3,(H,14,15)
InChIKeyKXDJMCNMFYZAFJ-UHFFFAOYSA-N
XLogP2.55
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(3-hydroxypropyl)urea
CID 111926881
1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(2-ethyl-2-hydroxybutyl)urea
CID 111926870
1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111926883
N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-methylazetidine-1-carboxamide
CID 100666015
1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111926873
3-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 132970273
N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)cyclohex-3-ene-1-carboxamide
CID 71860164
1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95974856
N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 99818074
N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)butanamide
CID 154739095
1-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102538
ethyl 4-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]benzoate
CID 58729035

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide?
The IUPAC name of N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide (CID 89033746) is N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide.
What is the SMILES notation for N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide?
The canonical SMILES for N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide is C=CCC/N=C(\C)Nc1cc(Br)cn(C)c1=O.
What is the InChIKey of N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide?
The InChIKey is KXDJMCNMFYZAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-4-5-6-14-9(2)15-11-7-10(13)8-16(3)12(11)17/h4,7-8H,1,5-6H2,2-3H3,(H,14,15).
What are the key properties of N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide?
N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide has a molecular weight of 298.18 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N'-but-3-enylethanimidamide is sourced from PubChem (CID 89033746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).