5-octyl-2-(4-octylphenyl)pyrimidine

C26H40N2 — CID 18544772

IUPAC5-octyl-2-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C26H40N2/c1-3-5-7-9-11-13-15-23-17-19-25(20-18-23)26-27-21-24(22-28-26)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
InChIKeyYTICXJKRMYJBNY-UHFFFAOYSA-N
MW380.62 g/mol
LogP7.95
Rot. Bonds15

About 5-octyl-2-(4-octylphenyl)pyrimidine

5-octyl-2-(4-octylphenyl)pyrimidine (PubChem CID 18544772) has the molecular formula C26H40N2 and a molecular weight of 380.62 g/mol. Its IUPAC name is 5-octyl-2-(4-octylphenyl)pyrimidine.

Molecular Properties

Compound Name5-octyl-2-(4-octylphenyl)pyrimidine
PubChem CID18544772
Molecular FormulaC26H40N2
Molecular Weight380.62 g/mol
Exact Mass380.32
IUPAC Name5-octyl-2-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C26H40N2/c1-3-5-7-9-11-13-15-23-17-19-25(20-18-23)26-27-21-24(22-28-26)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
InChIKeyYTICXJKRMYJBNY-UHFFFAOYSA-N
XLogP7.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-octyl-2-(4-octylphenyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
5-butyl-2-(4-butylphenyl)pyrimidine
CID 614558
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391
5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine
CID 139601503
5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
CID 139626601

Frequently Asked Questions

What is the IUPAC name of 5-octyl-2-(4-octylphenyl)pyrimidine?
The IUPAC name of 5-octyl-2-(4-octylphenyl)pyrimidine (CID 18544772) is 5-octyl-2-(4-octylphenyl)pyrimidine.
What is the SMILES notation for 5-octyl-2-(4-octylphenyl)pyrimidine?
The canonical SMILES for 5-octyl-2-(4-octylphenyl)pyrimidine is CCCCCCCCc1ccc(-c2ncc(CCCCCCCC)cn2)cc1.
What is the InChIKey of 5-octyl-2-(4-octylphenyl)pyrimidine?
The InChIKey is YTICXJKRMYJBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2/c1-3-5-7-9-11-13-15-23-17-19-25(20-18-23)26-27-21-24(22-28-26)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3.
What are the key properties of 5-octyl-2-(4-octylphenyl)pyrimidine?
5-octyl-2-(4-octylphenyl)pyrimidine has a molecular weight of 380.62 g/mol, XLogP of 7.95, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-(4-octylphenyl)pyrimidine is sourced from PubChem (CID 18544772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).