5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine

C26H38N2O — CID 67893925

IUPAC5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine
SMILESCCCCCC=CCOc1cnc(-c2ccc(CCCCCCCC)cc2)nc1
InChIInChI=1S/C26H38N2O/c1-3-5-7-9-11-13-15-23-16-18-24(19-17-23)26-27-21-25(22-28-26)29-20-14-12-10-8-6-4-2/h12,14,16-19,21-22H,3-11,13,15,20H2,1-2H3
InChIKeyPEKGRXLJRNPBJA-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.56
Rot. Bonds15

About 5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine

5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine (PubChem CID 67893925) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine.

Molecular Properties

Compound Name5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine
PubChem CID67893925
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine
SMILESCCCCCC=CCOc1cnc(-c2ccc(CCCCCCCC)cc2)nc1
InChIInChI=1S/C26H38N2O/c1-3-5-7-9-11-13-15-23-16-18-24(19-17-23)26-27-21-25(22-28-26)29-20-14-12-10-8-6-4-2/h12,14,16-19,21-22H,3-11,13,15,20H2,1-2H3
InChIKeyPEKGRXLJRNPBJA-UHFFFAOYSA-N
XLogP7.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.56
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

2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine
CID 54389257
5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
CID 67681607
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine
CID 19992759

Frequently Asked Questions

What is the IUPAC name of 5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine?
The IUPAC name of 5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine (CID 67893925) is 5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine.
What is the SMILES notation for 5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine?
The canonical SMILES for 5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine is CCCCCC=CCOc1cnc(-c2ccc(CCCCCCCC)cc2)nc1.
What is the InChIKey of 5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine?
The InChIKey is PEKGRXLJRNPBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-3-5-7-9-11-13-15-23-16-18-24(19-17-23)26-27-21-25(22-28-26)29-20-14-12-10-8-6-4-2/h12,14,16-19,21-22H,3-11,13,15,20H2,1-2H3.
What are the key properties of 5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine?
5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine has a molecular weight of 394.60 g/mol, XLogP of 7.56, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine is sourced from PubChem (CID 67893925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).