1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one

C16H18N2O3 — CID 105126439

IUPAC1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one
SMILESCOc1cnc(C(=O)CCCc2ccccc2)c(OC)n1
InChIInChI=1S/C16H18N2O3/c1-20-14-11-17-15(16(18-14)21-2)13(19)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyAMSKDHXYKWFRMF-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.70
Rot. Bonds7

About 1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one

1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one (PubChem CID 105126439) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one
PubChem CID105126439
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one
SMILESCOc1cnc(C(=O)CCCc2ccccc2)c(OC)n1
InChIInChI=1S/C16H18N2O3/c1-20-14-11-17-15(16(18-14)21-2)13(19)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyAMSKDHXYKWFRMF-UHFFFAOYSA-N
XLogP2.70
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethoxypyrazin-2-yl)-3-(2-methylphenyl)propan-1-one
CID 105126474
N-(6-methoxy-3-pyridinyl)-4-phenylbutanamide
CID 52615794
1-(2-methyl-1,3-thiazol-4-yl)-4-phenylbutan-1-one
CID 105093182
benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
CID 166440320
(3,5-dimethoxypyrazin-2-yl)-(3-fluoro-2-pyridinyl)methanone
CID 113404104
N-benzyl-2,6-dimethoxy-N-(2-phenylethyl)pyridine-3-carboxamide
CID 6624514
5-phenylpentan-2-one
CID 16701
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-(2-methoxy-3,4-dimethylphenyl)-4-phenylbutan-1-one
CID 103434986
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
4-phenyl-1-trimethylsilylbutan-1-one
CID 11138658
1-(2-methylphenyl)-4-phenylbutan-1-one
CID 62621150

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one (CID 105126439) is 1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one is COc1cnc(C(=O)CCCc2ccccc2)c(OC)n1.
What is the InChIKey of 1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one?
The InChIKey is AMSKDHXYKWFRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-14-11-17-15(16(18-14)21-2)13(19)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3.
What are the key properties of 1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one?
1-(3,5-dimethoxypyrazin-2-yl)-4-phenylbutan-1-one has a molecular weight of 286.33 g/mol, XLogP of 2.70, 7 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)-4-phenylbutan-1-one is sourced from PubChem (CID 105126439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).