4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol

C21H22FN3O2 — CID 135401124

IUPAC4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol
SMILESCCCC(Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1cccc(F)c1
InChIInChI=1S/C21H22FN3O2/c1-3-5-17(14-6-4-7-16(22)10-14)24-21-13-23-12-18(25-21)15-8-9-19(26)20(11-15)27-2/h4,6-13,17,26H,3,5H2,1-2H3,(H,24,25)
InChIKeyLSSSSHDKQAFNQI-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.95
Rot. Bonds7

About 4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol

4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol (PubChem CID 135401124) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol
PubChem CID135401124
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol
SMILESCCCC(Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1cccc(F)c1
InChIInChI=1S/C21H22FN3O2/c1-3-5-17(14-6-4-7-16(22)10-14)24-21-13-23-12-18(25-21)15-8-9-19(26)20(11-15)27-2/h4,6-13,17,26H,3,5H2,1-2H3,(H,24,25)
InChIKeyLSSSSHDKQAFNQI-UHFFFAOYSA-N
XLogP4.95
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol (CID 135401124) is 4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol is CCCC(Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1cccc(F)c1.
What is the InChIKey of 4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol?
The InChIKey is LSSSSHDKQAFNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-3-5-17(14-6-4-7-16(22)10-14)24-21-13-23-12-18(25-21)15-8-9-19(26)20(11-15)27-2/h4,6-13,17,26H,3,5H2,1-2H3,(H,24,25).
What are the key properties of 4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol?
4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol has a molecular weight of 367.42 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-(3-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol is sourced from PubChem (CID 135401124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).