2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine

C26H39FN2O — CID 139691650

IUPAC2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
SMILESCCCCCCCCCCOc1ccc(-c2ncc(CCCCC(C)F)cn2)cc1
InChIInChI=1S/C26H39FN2O/c1-3-4-5-6-7-8-9-12-19-30-25-17-15-24(16-18-25)26-28-20-23(21-29-26)14-11-10-13-22(2)27/h15-18,20-22H,3-14,19H2,1-2H3
InChIKeyWKJAQTJCSWZBJB-UHFFFAOYSA-N
MW414.61 g/mol
LogP7.73
Rot. Bonds16

About 2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine

2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine (PubChem CID 139691650) has the molecular formula C26H39FN2O and a molecular weight of 414.61 g/mol. Its IUPAC name is 2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine.

Molecular Properties

Compound Name2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
PubChem CID139691650
Molecular FormulaC26H39FN2O
Molecular Weight414.61 g/mol
Exact Mass414.30
IUPAC Name2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
SMILESCCCCCCCCCCOc1ccc(-c2ncc(CCCCC(C)F)cn2)cc1
InChIInChI=1S/C26H39FN2O/c1-3-4-5-6-7-8-9-12-19-30-25-17-15-24(16-18-25)26-28-20-23(21-29-26)14-11-10-13-22(2)27/h15-18,20-22H,3-14,19H2,1-2H3
InChIKeyWKJAQTJCSWZBJB-UHFFFAOYSA-N
XLogP7.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 57.73
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

2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine
CID 18697088
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
CID 18697346
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine?
The IUPAC name of 2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine (CID 139691650) is 2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine.
What is the SMILES notation for 2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine?
The canonical SMILES for 2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine is CCCCCCCCCCOc1ccc(-c2ncc(CCCCC(C)F)cn2)cc1.
What is the InChIKey of 2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine?
The InChIKey is WKJAQTJCSWZBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN2O/c1-3-4-5-6-7-8-9-12-19-30-25-17-15-24(16-18-25)26-28-20-23(21-29-26)14-11-10-13-22(2)27/h15-18,20-22H,3-14,19H2,1-2H3.
What are the key properties of 2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine?
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine has a molecular weight of 414.61 g/mol, XLogP of 7.73, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine is sourced from PubChem (CID 139691650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).