5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine

C30H39FN2O — CID 22161253

IUPAC5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)CCCCCC)cc3)cn2)cc1
InChIInChI=1S/C30H39FN2O/c1-3-5-7-9-11-24-13-15-26(16-14-24)30-32-21-27(22-33-30)25-17-19-29(20-18-25)34-23-28(31)12-10-8-6-4-2/h13-22,28H,3-12,23H2,1-2H3
InChIKeyRZTYFZGRPBLHES-UHFFFAOYSA-N
MW462.65 g/mol
LogP8.62
Rot. Bonds15

About 5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine

5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine (PubChem CID 22161253) has the molecular formula C30H39FN2O and a molecular weight of 462.65 g/mol. Its IUPAC name is 5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
PubChem CID22161253
Molecular FormulaC30H39FN2O
Molecular Weight462.65 g/mol
Exact Mass462.30
IUPAC Name5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)CCCCCC)cc3)cn2)cc1
InChIInChI=1S/C30H39FN2O/c1-3-5-7-9-11-24-13-15-26(16-14-24)30-32-21-27(22-33-30)25-17-19-29(20-18-25)34-23-28(31)12-10-8-6-4-2/h13-22,28H,3-12,23H2,1-2H3
InChIKeyRZTYFZGRPBLHES-UHFFFAOYSA-N
XLogP8.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 58.62
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-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
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
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161202
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine?
The IUPAC name of 5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine (CID 22161253) is 5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine.
What is the SMILES notation for 5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine?
The canonical SMILES for 5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine is CCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)CCCCCC)cc3)cn2)cc1.
What is the InChIKey of 5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine?
The InChIKey is RZTYFZGRPBLHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN2O/c1-3-5-7-9-11-24-13-15-26(16-14-24)30-32-21-27(22-33-30)25-17-19-29(20-18-25)34-23-28(31)12-10-8-6-4-2/h13-22,28H,3-12,23H2,1-2H3.
What are the key properties of 5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine?
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine has a molecular weight of 462.65 g/mol, XLogP of 8.62, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine is sourced from PubChem (CID 22161253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).