1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one

C12H16N2O3 — CID 103447553

IUPAC1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one
SMILESCC=C(CC)C(=O)c1ncc(OC)nc1OC
InChIInChI=1S/C12H16N2O3/c1-5-8(6-2)11(15)10-12(17-4)14-9(16-3)7-13-10/h5,7H,6H2,1-4H3
InChIKeyPDMWTMZRVVBSHB-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.03
Rot. Bonds5

About 1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one

1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one (PubChem CID 103447553) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one
PubChem CID103447553
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one
SMILESCC=C(CC)C(=O)c1ncc(OC)nc1OC
InChIInChI=1S/C12H16N2O3/c1-5-8(6-2)11(15)10-12(17-4)14-9(16-3)7-13-10/h5,7H,6H2,1-4H3
InChIKeyPDMWTMZRVVBSHB-UHFFFAOYSA-N
XLogP2.03
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxypyrazin-2-yl)-2-ethoxy-2-ethylbutan-1-one
CID 116747189
1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one
CID 105126439
1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 113404096
1-(3,5-dimethoxypyrazin-2-yl)-3-(2-methylphenyl)propan-1-one
CID 105126474
cyclohexen-1-yl-(3,5-dimethoxypyrazin-2-yl)methanone
CID 103450024
(3,5-dimethoxypyrazin-2-yl)-(3-fluoro-2-pyridinyl)methanone
CID 113404104
(3,5-dimethoxypyrazin-2-yl)-(thiolan-3-yl)methanone
CID 105126328
(3,5-dimethoxypyrazin-2-yl)-(5-iodothiophen-3-yl)methanone
CID 115796298
(5-bromothiophen-3-yl)-(3,5-dimethoxypyrazin-2-yl)methanone
CID 105126339
(3,5-dimethoxypyrazin-2-yl)-(2-methyloxolan-3-yl)methanone
CID 115796270
1-(3,5-dimethoxypyrazin-2-yl)-3-ethylpentane-1,2-diol
CID 103459914
1-(3,5-dimethoxypyrazin-2-yl)-2-ethoxypropan-1-ol
CID 113404113

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one?
The IUPAC name of 1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one (CID 103447553) is 1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one.
What is the SMILES notation for 1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one?
The canonical SMILES for 1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one is CC=C(CC)C(=O)c1ncc(OC)nc1OC.
What is the InChIKey of 1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one?
The InChIKey is PDMWTMZRVVBSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-5-8(6-2)11(15)10-12(17-4)14-9(16-3)7-13-10/h5,7H,6H2,1-4H3.
What are the key properties of 1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one?
1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one has a molecular weight of 236.27 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxypyrazin-2-yl)-2-ethylbut-2-en-1-one is sourced from PubChem (CID 103447553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).