5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine

C23H26N2 — CID 22090391

IUPAC5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(C)cc3)cc2)nc1
InChIInChI=1S/C23H26N2/c1-3-4-5-6-7-19-16-24-23(25-17-19)22-14-12-21(13-15-22)20-10-8-18(2)9-11-20/h8-17H,3-7H2,1-2H3
InChIKeyBUYFTAXSYBNARH-UHFFFAOYSA-N
MW330.48 g/mol
LogP6.24
Rot. Bonds7

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

5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine (PubChem CID 22090391) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
PubChem CID22090391
Molecular FormulaC23H26N2
Molecular Weight330.48 g/mol
Exact Mass330.21
IUPAC Name5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(C)cc3)cc2)nc1
InChIInChI=1S/C23H26N2/c1-3-4-5-6-7-19-16-24-23(25-17-19)22-14-12-21(13-15-22)20-10-8-18(2)9-11-20/h8-17H,3-7H2,1-2H3
InChIKeyBUYFTAXSYBNARH-UHFFFAOYSA-N
XLogP6.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.48
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
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
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
5-pentadecyl-2-(4-phenylphenyl)pyrimidine
CID 140591488
5-hexyl-2-(4-phenylphenyl)pyrimidine
CID 21393178
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenol
CID 137177178

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine?
The IUPAC name of 5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine (CID 22090391) is 5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine?
The canonical SMILES for 5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine is CCCCCCc1cnc(-c2ccc(-c3ccc(C)cc3)cc2)nc1.
What is the InChIKey of 5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine?
The InChIKey is BUYFTAXSYBNARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2/c1-3-4-5-6-7-19-16-24-23(25-17-19)22-14-12-21(13-15-22)20-10-8-18(2)9-11-20/h8-17H,3-7H2,1-2H3.
What are the key properties of 5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine?
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine has a molecular weight of 330.48 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 22090391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).