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

C26H31FN2O — CID 22161087

IUPAC5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)CC)cc3)cn2)cc1
InChIInChI=1S/C26H31FN2O/c1-3-5-6-7-8-20-9-11-22(12-10-20)26-28-17-23(18-29-26)21-13-15-25(16-14-21)30-19-24(27)4-2/h9-18,24H,3-8,19H2,1-2H3
InChIKeyUBEHFPPPKZXXBK-UHFFFAOYSA-N
MW406.55 g/mol
LogP7.06
Rot. Bonds11

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

5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine (PubChem CID 22161087) has the molecular formula C26H31FN2O and a molecular weight of 406.55 g/mol. Its IUPAC name is 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
PubChem CID22161087
Molecular FormulaC26H31FN2O
Molecular Weight406.55 g/mol
Exact Mass406.24
IUPAC Name5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)CC)cc3)cn2)cc1
InChIInChI=1S/C26H31FN2O/c1-3-5-6-7-8-20-9-11-22(12-10-20)26-28-17-23(18-29-26)21-13-15-25(16-14-21)30-19-24(27)4-2/h9-18,24H,3-8,19H2,1-2H3
InChIKeyUBEHFPPPKZXXBK-UHFFFAOYSA-N
XLogP7.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 57.06
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-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
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-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161202
2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
CID 22161164
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine
CID 22161090
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
CID 22161111

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine?
The IUPAC name of 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine (CID 22161087) is 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine.
What is the SMILES notation for 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine?
The canonical SMILES for 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine is CCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)CC)cc3)cn2)cc1.
What is the InChIKey of 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine?
The InChIKey is UBEHFPPPKZXXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O/c1-3-5-6-7-8-20-9-11-22(12-10-20)26-28-17-23(18-29-26)21-13-15-25(16-14-21)30-19-24(27)4-2/h9-18,24H,3-8,19H2,1-2H3.
What are the key properties of 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine?
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine has a molecular weight of 406.55 g/mol, XLogP of 7.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine is sourced from PubChem (CID 22161087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).