2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine

C29H44F2N2O — CID 18696843

IUPAC2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(OCCC(F)CCC(F)CCC)cn2)cc1
InChIInChI=1S/C29H44F2N2O/c1-3-5-6-7-8-9-10-11-13-24-14-16-25(17-15-24)29-32-22-28(23-33-29)34-21-20-27(31)19-18-26(30)12-4-2/h14-17,22-23,26-27H,3-13,18-21H2,1-2H3
InChIKeyLGKPCCPWLHAORC-UHFFFAOYSA-N
MW474.68 g/mol
LogP8.85
Rot. Bonds19

About 2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine

2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine (PubChem CID 18696843) has the molecular formula C29H44F2N2O and a molecular weight of 474.68 g/mol. Its IUPAC name is 2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine.

Molecular Properties

Compound Name2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
PubChem CID18696843
Molecular FormulaC29H44F2N2O
Molecular Weight474.68 g/mol
Exact Mass474.34
IUPAC Name2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(OCCC(F)CCC(F)CCC)cn2)cc1
InChIInChI=1S/C29H44F2N2O/c1-3-5-6-7-8-9-10-11-13-24-14-16-25(17-15-24)29-32-22-28(23-33-29)34-21-20-27(31)19-18-26(30)12-4-2/h14-17,22-23,26-27H,3-13,18-21H2,1-2H3
InChIKeyLGKPCCPWLHAORC-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-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine
CID 18697020
5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697106
2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine
CID 18697134
2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 139808152
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659
5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697288
5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine
CID 18696977
5-(3-fluoro-5-methyldecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697001
2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine
CID 18697154
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764
2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
CID 18697050

Frequently Asked Questions

What is the IUPAC name of 2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine?
The IUPAC name of 2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine (CID 18696843) is 2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine.
What is the SMILES notation for 2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine?
The canonical SMILES for 2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine is CCCCCCCCCCc1ccc(-c2ncc(OCCC(F)CCC(F)CCC)cn2)cc1.
What is the InChIKey of 2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine?
The InChIKey is LGKPCCPWLHAORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F2N2O/c1-3-5-6-7-8-9-10-11-13-24-14-16-25(17-15-24)29-32-22-28(23-33-29)34-21-20-27(31)19-18-26(30)12-4-2/h14-17,22-23,26-27H,3-13,18-21H2,1-2H3.
What are the key properties of 2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine?
2-(4-decylphenyl)-5-(3,6-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-(3,6-difluorononoxy)pyrimidine is sourced from PubChem (CID 18696843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).