5-hexyl-2-(4-nonoxyphenyl)pyrimidine

C25H38N2O — CID 3084983

IUPAC5-hexyl-2-(4-nonoxyphenyl)pyrimidine
SMILESCCCCCCCCCOc1ccc(-c2ncc(CCCCCC)cn2)cc1
InChIInChI=1S/C25H38N2O/c1-3-5-7-9-10-11-13-19-28-24-17-15-23(16-18-24)25-26-20-22(21-27-25)14-12-8-6-4-2/h15-18,20-21H,3-14,19H2,1-2H3
InChIKeyWKHRWWOOFQQILG-UHFFFAOYSA-N
MW382.59 g/mol
LogP7.40
Rot. Bonds15

About 5-hexyl-2-(4-nonoxyphenyl)pyrimidine

5-hexyl-2-(4-nonoxyphenyl)pyrimidine (PubChem CID 3084983) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is 5-hexyl-2-(4-nonoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-hexyl-2-(4-nonoxyphenyl)pyrimidine
PubChem CID3084983
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name5-hexyl-2-(4-nonoxyphenyl)pyrimidine
SMILESCCCCCCCCCOc1ccc(-c2ncc(CCCCCC)cn2)cc1
InChIInChI=1S/C25H38N2O/c1-3-5-7-9-10-11-13-19-28-24-17-15-23(16-18-24)25-26-20-22(21-27-25)14-12-8-6-4-2/h15-18,20-21H,3-14,19H2,1-2H3
InChIKeyWKHRWWOOFQQILG-UHFFFAOYSA-N
XLogP7.40
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-hexyl-2-(4-nonoxyphenyl)pyrimidine?
The IUPAC name of 5-hexyl-2-(4-nonoxyphenyl)pyrimidine (CID 3084983) is 5-hexyl-2-(4-nonoxyphenyl)pyrimidine.
What is the SMILES notation for 5-hexyl-2-(4-nonoxyphenyl)pyrimidine?
The canonical SMILES for 5-hexyl-2-(4-nonoxyphenyl)pyrimidine is CCCCCCCCCOc1ccc(-c2ncc(CCCCCC)cn2)cc1.
What is the InChIKey of 5-hexyl-2-(4-nonoxyphenyl)pyrimidine?
The InChIKey is WKHRWWOOFQQILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O/c1-3-5-7-9-10-11-13-19-28-24-17-15-23(16-18-24)25-26-20-22(21-27-25)14-12-8-6-4-2/h15-18,20-21H,3-14,19H2,1-2H3.
What are the key properties of 5-hexyl-2-(4-nonoxyphenyl)pyrimidine?
5-hexyl-2-(4-nonoxyphenyl)pyrimidine has a molecular weight of 382.59 g/mol, XLogP of 7.40, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-(4-nonoxyphenyl)pyrimidine is sourced from PubChem (CID 3084983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).