5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid

C12H15N3O3 — CID 138491249

IUPAC5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid
SMILESCN(C)CC=CC(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C12H15N3O3/c1-15(2)5-3-4-11(16)14-10-6-9(12(17)18)7-13-8-10/h3-4,6-8H,5H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyATDKPJRCYXVPBH-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.84
Rot. Bonds5

About 5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid

5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid (PubChem CID 138491249) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid
PubChem CID138491249
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid
SMILESCN(C)CC=CC(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C12H15N3O3/c1-15(2)5-3-4-11(16)14-10-6-9(12(17)18)7-13-8-10/h3-4,6-8H,5H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyATDKPJRCYXVPBH-UHFFFAOYSA-N
XLogP0.84
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid
CID 55164654
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
5-[[2-(dimethylamino)ethyl-propylcarbamoyl]amino]pyridine-3-carboxylic acid
CID 63157858
4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
CID 123561810
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 76986589
5-[4-(dimethylamino)butylcarbamoylamino]pyridine-3-carboxylic acid
CID 63157813
4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612575
5-[[methyl(3-methylbutyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63158131
5-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63157492
5-[[5-hydroxypentyl(methyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 107201511
5-(but-2-ynoylamino)pyridine-3-carboxylic acid
CID 107986663

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid (CID 138491249) is 5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid is CN(C)CC=CC(=O)Nc1cncc(C(=O)O)c1.
What is the InChIKey of 5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid?
The InChIKey is ATDKPJRCYXVPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-15(2)5-3-4-11(16)14-10-6-9(12(17)18)7-13-8-10/h3-4,6-8H,5H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid?
5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 138491249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).