5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine

C28H36N2O — CID 14047581

IUPAC5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
SMILESCCCCCCc1cnc(-c2ccc(OCc3ccc(CCCCC)cc3)cc2)nc1
InChIInChI=1S/C28H36N2O/c1-3-5-7-9-11-25-20-29-28(30-21-25)26-16-18-27(19-17-26)31-22-24-14-12-23(13-15-24)10-8-6-4-2/h12-21H,3-11,22H2,1-2H3
InChIKeyMIFYUHLJKXKETK-UHFFFAOYSA-N
MW416.61 g/mol
LogP7.58
Rot. Bonds13

About 5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine

5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine (PubChem CID 14047581) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is 5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
PubChem CID14047581
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
SMILESCCCCCCc1cnc(-c2ccc(OCc3ccc(CCCCC)cc3)cc2)nc1
InChIInChI=1S/C28H36N2O/c1-3-5-7-9-11-25-20-29-28(30-21-25)26-16-18-27(19-17-26)31-22-24-14-12-23(13-15-24)10-8-6-4-2/h12-21H,3-11,22H2,1-2H3
InChIKeyMIFYUHLJKXKETK-UHFFFAOYSA-N
XLogP7.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 57.58
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-nonyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 15918494
5-decyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 21288757
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
5-decyl-2-[4-[(4-ethylphenyl)methoxy]phenyl]pyrimidine
CID 21288703
2-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-pentylpyrimidine
CID 21288727
2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine
CID 19992759
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine?
The IUPAC name of 5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine (CID 14047581) is 5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine?
The canonical SMILES for 5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine is CCCCCCc1cnc(-c2ccc(OCc3ccc(CCCCC)cc3)cc2)nc1.
What is the InChIKey of 5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine?
The InChIKey is MIFYUHLJKXKETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O/c1-3-5-7-9-11-25-20-29-28(30-21-25)26-16-18-27(19-17-26)31-22-24-14-12-23(13-15-24)10-8-6-4-2/h12-21H,3-11,22H2,1-2H3.
What are the key properties of 5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine?
5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine has a molecular weight of 416.61 g/mol, XLogP of 7.58, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine is sourced from PubChem (CID 14047581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).