1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one

C10H12N2O — CID 103446347

IUPAC1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccnc(N)c1
InChIInChI=1S/C10H12N2O/c1-7(2)9(13)5-8-3-4-12-10(11)6-8/h3-4,6H,1,5H2,2H3,(H2,11,12)
InChIKeyREFVFYQRKQBLJB-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.35
Rot. Bonds3

About 1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one

1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one (PubChem CID 103446347) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one
PubChem CID103446347
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccnc(N)c1
InChIInChI=1S/C10H12N2O/c1-7(2)9(13)5-8-3-4-12-10(11)6-8/h3-4,6H,1,5H2,2H3,(H2,11,12)
InChIKeyREFVFYQRKQBLJB-UHFFFAOYSA-N
XLogP1.35
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-amino-4-pyridinyl)-3-(propylamino)propan-2-one
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2-(2-amino-4-pyridinyl)-1-(2-methyloxan-2-yl)ethanone
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2-(2-amino-4-pyridinyl)-1-(3,4-dichlorophenyl)ethanone
CID 81491660
3-(2-amino-4-pyridinyl)-2,2-dimethylpropanoic acid
CID 156541138
(2-amino-4-pyridinyl)methyl propanoate
CID 166101515
ethane;4-ethylpyridin-2-amine
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CID 115533428

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one (CID 103446347) is 1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one is C=C(C)C(=O)Cc1ccnc(N)c1.
What is the InChIKey of 1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one?
The InChIKey is REFVFYQRKQBLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7(2)9(13)5-8-3-4-12-10(11)6-8/h3-4,6H,1,5H2,2H3,(H2,11,12).
What are the key properties of 1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one?
1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one has a molecular weight of 176.22 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 103446347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).