2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine

C31H50N2O2 — CID 14388356

IUPAC2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCOC(C)CCCOc1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C31H50N2O2/c1-4-6-8-10-12-14-18-28-25-32-31(33-26-28)29-19-21-30(22-20-29)35-24-16-17-27(3)34-23-15-13-11-9-7-5-2/h19-22,25-27H,4-18,23-24H2,1-3H3
InChIKeyKOIHBUDITHQJSP-UHFFFAOYSA-N
MW482.75 g/mol
LogP8.97
Rot. Bonds21

About 2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine

2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine (PubChem CID 14388356) has the molecular formula C31H50N2O2 and a molecular weight of 482.75 g/mol. Its IUPAC name is 2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine
PubChem CID14388356
Molecular FormulaC31H50N2O2
Molecular Weight482.75 g/mol
Exact Mass482.39
IUPAC Name2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCOC(C)CCCOc1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C31H50N2O2/c1-4-6-8-10-12-14-18-28-25-32-31(33-26-28)29-19-21-30(22-20-29)35-24-16-17-27(3)34-23-15-13-11-9-7-5-2/h19-22,25-27H,4-18,23-24H2,1-3H3
InChIKeyKOIHBUDITHQJSP-UHFFFAOYSA-N
XLogP8.97
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine
CID 14388357
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
7-[2-(4-decoxyphenyl)pyrimidin-5-yl]heptan-2-yloxy-trimethylsilane
CID 139657691
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 18997731
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine (CID 14388356) is 2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine is CCCCCCCCOC(C)CCCOc1ccc(-c2ncc(CCCCCCCC)cn2)cc1.
What is the InChIKey of 2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine?
The InChIKey is KOIHBUDITHQJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O2/c1-4-6-8-10-12-14-18-28-25-32-31(33-26-28)29-19-21-30(22-20-29)35-24-16-17-27(3)34-23-15-13-11-9-7-5-2/h19-22,25-27H,4-18,23-24H2,1-3H3.
What are the key properties of 2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine?
2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine has a molecular weight of 482.75 g/mol, XLogP of 8.97, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine is sourced from PubChem (CID 14388356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).