2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine

C29H44F2N2O — CID 18697154

IUPAC2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(OCC(F)CCC(F)CCCC)cn2)cc1
InChIInChI=1S/C29H44F2N2O/c1-3-5-7-8-9-10-11-12-13-24-15-17-25(18-16-24)29-32-21-28(22-33-29)34-23-27(31)20-19-26(30)14-6-4-2/h15-18,21-22,26-27H,3-14,19-20,23H2,1-2H3
InChIKeyZTXPBVYBZBFXBO-UHFFFAOYSA-N
MW474.68 g/mol
LogP8.85
Rot. Bonds19

About 2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine

2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine (PubChem CID 18697154) has the molecular formula C29H44F2N2O and a molecular weight of 474.68 g/mol. Its IUPAC name is 2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine.

Molecular Properties

Compound Name2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine
PubChem CID18697154
Molecular FormulaC29H44F2N2O
Molecular Weight474.68 g/mol
Exact Mass474.34
IUPAC Name2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(OCC(F)CCC(F)CCCC)cn2)cc1
InChIInChI=1S/C29H44F2N2O/c1-3-5-7-8-9-10-11-12-13-24-15-17-25(18-16-24)29-32-21-28(22-33-29)34-23-27(31)20-19-26(30)14-6-4-2/h15-18,21-22,26-27H,3-14,19-20,23H2,1-2H3
InChIKeyZTXPBVYBZBFXBO-UHFFFAOYSA-N
XLogP8.85
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 58.85
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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Related Compounds

5-(2,6-difluorodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697072
2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine
CID 18697169
2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine
CID 18697345
5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine
CID 18696807
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
CID 54330983
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697106
2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
CID 18696843

Frequently Asked Questions

What is the IUPAC name of 2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine?
The IUPAC name of 2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine (CID 18697154) is 2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine.
What is the SMILES notation for 2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine?
The canonical SMILES for 2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine is CCCCCCCCCCc1ccc(-c2ncc(OCC(F)CCC(F)CCCC)cn2)cc1.
What is the InChIKey of 2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine?
The InChIKey is ZTXPBVYBZBFXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F2N2O/c1-3-5-7-8-9-10-11-12-13-24-15-17-25(18-16-24)29-32-21-28(22-33-29)34-23-27(31)20-19-26(30)14-6-4-2/h15-18,21-22,26-27H,3-14,19-20,23H2,1-2H3.
What are the key properties of 2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine?
2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine has a molecular weight of 474.68 g/mol, XLogP of 8.85, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine is sourced from PubChem (CID 18697154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).