2-[4-(4-hexylphenyl)phenyl]pyrimidine

C22H24N2 — CID 57180081

IUPAC2-[4-(4-hexylphenyl)phenyl]pyrimidine
SMILESCCCCCCc1ccc(-c2ccc(-c3ncccn3)cc2)cc1
InChIInChI=1S/C22H24N2/c1-2-3-4-5-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-23-16-6-17-24-22/h6,8-17H,2-5,7H2,1H3
InChIKeyIIEGVIVZSBTHGK-UHFFFAOYSA-N
MW316.45 g/mol
LogP5.93
Rot. Bonds7

About 2-[4-(4-hexylphenyl)phenyl]pyrimidine

2-[4-(4-hexylphenyl)phenyl]pyrimidine (PubChem CID 57180081) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[4-(4-hexylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-[4-(4-hexylphenyl)phenyl]pyrimidine
PubChem CID57180081
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name2-[4-(4-hexylphenyl)phenyl]pyrimidine
SMILESCCCCCCc1ccc(-c2ccc(-c3ncccn3)cc2)cc1
InChIInChI=1S/C22H24N2/c1-2-3-4-5-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-23-16-6-17-24-22/h6,8-17H,2-5,7H2,1H3
InChIKeyIIEGVIVZSBTHGK-UHFFFAOYSA-N
XLogP5.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 55.93
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-butylphenyl)phenyl]pyrimidine
CID 57129115
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
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
2-(4-pentylphenyl)-5-phenylpyrimidine
CID 71339223

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hexylphenyl)phenyl]pyrimidine?
The IUPAC name of 2-[4-(4-hexylphenyl)phenyl]pyrimidine (CID 57180081) is 2-[4-(4-hexylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 2-[4-(4-hexylphenyl)phenyl]pyrimidine?
The canonical SMILES for 2-[4-(4-hexylphenyl)phenyl]pyrimidine is CCCCCCc1ccc(-c2ccc(-c3ncccn3)cc2)cc1.
What is the InChIKey of 2-[4-(4-hexylphenyl)phenyl]pyrimidine?
The InChIKey is IIEGVIVZSBTHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2/c1-2-3-4-5-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-23-16-6-17-24-22/h6,8-17H,2-5,7H2,1H3.
What are the key properties of 2-[4-(4-hexylphenyl)phenyl]pyrimidine?
2-[4-(4-hexylphenyl)phenyl]pyrimidine has a molecular weight of 316.45 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hexylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 57180081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).