1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one

C12H16N2O — CID 103458902

IUPAC1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one
SMILESCCC(=CC(=O)c1cccnc1N)CC
InChIInChI=1S/C12H16N2O/c1-3-9(4-2)8-11(15)10-6-5-7-14-12(10)13/h5-8H,3-4H2,1-2H3,(H2,13,14)
InChIKeyVACWBTCRIHGNKI-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.59
Rot. Bonds4

About 1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one

1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one (PubChem CID 103458902) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one.

Molecular Properties

Compound Name1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one
PubChem CID103458902
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one
SMILESCCC(=CC(=O)c1cccnc1N)CC
InChIInChI=1S/C12H16N2O/c1-3-9(4-2)8-11(15)10-6-5-7-14-12(10)13/h5-8H,3-4H2,1-2H3,(H2,13,14)
InChIKeyVACWBTCRIHGNKI-UHFFFAOYSA-N
XLogP2.59
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one 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

3-amino-1-(2-amino-3-pyridinyl)butan-1-one
CID 116556036
3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one
CID 103458880
2-aminopyridine-3-carboxylate
CID 4116530
1-(2-amino-3-pyridinyl)-2-chloroethanone
CID 88729887
2-amino-N-tert-butylpyridine-3-carboxamide
CID 59768561
2-aminopyridine-3-carboxylic acid;ethyl 2-aminopyridine-3-carboxylate
CID 159950577
2-amino-N-methyl-N-(2-methylbutan-2-yl)pyridine-3-carboxamide
CID 63961873
2-amino-N-cyclopropyl-N-ethylpyridine-3-carboxamide
CID 62155108
1-(2-amino-3-pyridinyl)-2-hydroxy-3-methylbutan-1-one
CID 103455369
2-amino-N'-methylpyridine-3-carbohydrazide
CID 86158893
2-amino-N-(2-methylbutyl)pyridine-3-carboxamide
CID 62692946
2-amino-N-methyl-N-(4-methylpentan-2-yl)pyridine-3-carboxamide
CID 62058999

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one?
The IUPAC name of 1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one (CID 103458902) is 1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one.
What is the SMILES notation for 1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one?
The canonical SMILES for 1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one is CCC(=CC(=O)c1cccnc1N)CC.
What is the InChIKey of 1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one?
The InChIKey is VACWBTCRIHGNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-3-9(4-2)8-11(15)10-6-5-7-14-12(10)13/h5-8H,3-4H2,1-2H3,(H2,13,14).
What are the key properties of 1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one?
1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one is sourced from PubChem (CID 103458902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).