[4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol

C21H23N3O — CID 11439022

IUPAC[4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol
SMILESCCCC(Nc1cncc(-c2ccc(CO)cc2)n1)c1ccccc1
InChIInChI=1S/C21H23N3O/c1-2-6-19(17-7-4-3-5-8-17)23-21-14-22-13-20(24-21)18-11-9-16(15-25)10-12-18/h3-5,7-14,19,25H,2,6,15H2,1H3,(H,23,24)
InChIKeyYCNCRZKLXIOMTQ-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.59
Rot. Bonds7

About [4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol

[4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol (PubChem CID 11439022) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is [4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol
PubChem CID11439022
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name[4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol
SMILESCCCC(Nc1cncc(-c2ccc(CO)cc2)n1)c1ccccc1
InChIInChI=1S/C21H23N3O/c1-2-6-19(17-7-4-3-5-8-17)23-21-14-22-13-20(24-21)18-11-9-16(15-25)10-12-18/h3-5,7-14,19,25H,2,6,15H2,1H3,(H,23,24)
InChIKeyYCNCRZKLXIOMTQ-UHFFFAOYSA-N
XLogP4.59
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol?
The IUPAC name of [4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol (CID 11439022) is [4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol.
What is the SMILES notation for [4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol?
The canonical SMILES for [4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol is CCCC(Nc1cncc(-c2ccc(CO)cc2)n1)c1ccccc1.
What is the InChIKey of [4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol?
The InChIKey is YCNCRZKLXIOMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-2-6-19(17-7-4-3-5-8-17)23-21-14-22-13-20(24-21)18-11-9-16(15-25)10-12-18/h3-5,7-14,19,25H,2,6,15H2,1H3,(H,23,24).
What are the key properties of [4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol?
[4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol has a molecular weight of 333.44 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]methanol is sourced from PubChem (CID 11439022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).