2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol

C21H23N3O2 — CID 135474397

IUPAC2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol
SMILESCCCC(Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1ccccc1
InChIInChI=1S/C21H23N3O2/c1-3-7-17(15-8-5-4-6-9-15)23-21-14-22-13-18(24-21)16-10-11-19(25)20(12-16)26-2/h4-6,8-14,17,25H,3,7H2,1-2H3,(H,23,24)
InChIKeyKLJGXLQAPDMWTQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.81
Rot. Bonds7

About 2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol

2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol (PubChem CID 135474397) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol
PubChem CID135474397
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol
SMILESCCCC(Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1ccccc1
InChIInChI=1S/C21H23N3O2/c1-3-7-17(15-8-5-4-6-9-15)23-21-14-22-13-18(24-21)16-10-11-19(25)20(12-16)26-2/h4-6,8-14,17,25H,3,7H2,1-2H3,(H,23,24)
InChIKeyKLJGXLQAPDMWTQ-UHFFFAOYSA-N
XLogP4.81
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol?
The IUPAC name of 2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol (CID 135474397) is 2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol.
What is the SMILES notation for 2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol?
The canonical SMILES for 2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol is CCCC(Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1ccccc1.
What is the InChIKey of 2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol?
The InChIKey is KLJGXLQAPDMWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-3-7-17(15-8-5-4-6-9-15)23-21-14-22-13-18(24-21)16-10-11-19(25)20(12-16)26-2/h4-6,8-14,17,25H,3,7H2,1-2H3,(H,23,24).
What are the key properties of 2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol?
2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol has a molecular weight of 349.43 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol is sourced from PubChem (CID 135474397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).