5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine

C27H36N2O — CID 70223910

IUPAC5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine
SMILESCC=CCOc1cnc(-c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)nc1
InChIInChI=1S/C27H36N2O/c1-3-5-7-12-26-13-16-27(17-14-26,18-15-26)23-10-8-22(9-11-23)25-28-20-24(21-29-25)30-19-6-4-2/h4,6,8-11,20-21H,3,5,7,12-19H2,1-2H3
InChIKeyXIRNKTSSEAGLLY-UHFFFAOYSA-N
MW404.60 g/mol
LogP7.27
Rot. Bonds9

About 5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine

5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine (PubChem CID 70223910) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is 5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine
PubChem CID70223910
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine
SMILESCC=CCOc1cnc(-c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)nc1
InChIInChI=1S/C27H36N2O/c1-3-5-7-12-26-13-16-27(17-14-26,18-15-26)23-10-8-22(9-11-23)25-28-20-24(21-29-25)30-19-6-4-2/h4,6,8-11,20-21H,3,5,7,12-19H2,1-2H3
InChIKeyXIRNKTSSEAGLLY-UHFFFAOYSA-N
XLogP7.27
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
CID 21257781
1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
CID 21257786
1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane
CID 54045269
1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 70191386
[2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate
CID 86756387
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
CID 54323205
[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
CID 54413113
[4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate
CID 54499890
5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine
CID 67893925
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate
CID 70501230

Frequently Asked Questions

What is the IUPAC name of 5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine?
The IUPAC name of 5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine (CID 70223910) is 5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine.
What is the SMILES notation for 5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine?
The canonical SMILES for 5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine is CC=CCOc1cnc(-c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)nc1.
What is the InChIKey of 5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine?
The InChIKey is XIRNKTSSEAGLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O/c1-3-5-7-12-26-13-16-27(17-14-26,18-15-26)23-10-8-22(9-11-23)25-28-20-24(21-29-25)30-19-6-4-2/h4,6,8-11,20-21H,3,5,7,12-19H2,1-2H3.
What are the key properties of 5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine?
5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine has a molecular weight of 404.60 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine is sourced from PubChem (CID 70223910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).