4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol

C28H37N3O2 — CID 135516530

IUPAC4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol
SMILESCCCCCCN(CCCCCC)c1ncc(-c2ccc(O)cc2)nc1-c1ccc(O)cc1
InChIInChI=1S/C28H37N3O2/c1-3-5-7-9-19-31(20-10-8-6-4-2)28-27(23-13-17-25(33)18-14-23)30-26(21-29-28)22-11-15-24(32)16-12-22/h11-18,21,32-33H,3-10,19-20H2,1-2H3
InChIKeyXICROFJCXRMNTM-UHFFFAOYSA-N
MW447.62 g/mol
LogP7.19
Rot. Bonds13

About 4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol

4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol (PubChem CID 135516530) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol.

Molecular Properties

Compound Name4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol
PubChem CID135516530
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol
SMILESCCCCCCN(CCCCCC)c1ncc(-c2ccc(O)cc2)nc1-c1ccc(O)cc1
InChIInChI=1S/C28H37N3O2/c1-3-5-7-9-19-31(20-10-8-6-4-2)28-27(23-13-17-25(33)18-14-23)30-26(21-29-28)22-11-15-24(32)16-12-22/h11-18,21,32-33H,3-10,19-20H2,1-2H3
InChIKeyXICROFJCXRMNTM-UHFFFAOYSA-N
XLogP7.19
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol?
The IUPAC name of 4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol (CID 135516530) is 4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol.
What is the SMILES notation for 4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol?
The canonical SMILES for 4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol is CCCCCCN(CCCCCC)c1ncc(-c2ccc(O)cc2)nc1-c1ccc(O)cc1.
What is the InChIKey of 4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol?
The InChIKey is XICROFJCXRMNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-3-5-7-9-19-31(20-10-8-6-4-2)28-27(23-13-17-25(33)18-14-23)30-26(21-29-28)22-11-15-24(32)16-12-22/h11-18,21,32-33H,3-10,19-20H2,1-2H3.
What are the key properties of 4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol?
4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol has a molecular weight of 447.62 g/mol, XLogP of 7.19, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dihexylamino)-6-(4-hydroxyphenyl)pyrazin-2-yl]phenol is sourced from PubChem (CID 135516530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).