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

C27H34N2 — CID 630190

IUPAC5-hexyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)nc1
InChIInChI=1S/C27H34N2/c1-3-5-7-9-11-23-20-28-27(29-21-23)26-18-16-25(17-19-26)24-14-12-22(13-15-24)10-8-6-4-2/h12-21H,3-11H2,1-2H3
InChIKeyJLBMALJTULZYEO-UHFFFAOYSA-N
MW386.58 g/mol
LogP7.67
Rot. Bonds11

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

5-hexyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine (PubChem CID 630190) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 5-hexyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-hexyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine
PubChem CID630190
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name5-hexyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)nc1
InChIInChI=1S/C27H34N2/c1-3-5-7-9-11-23-20-28-27(29-21-23)26-18-16-25(17-19-26)24-14-12-22(13-15-24)10-8-6-4-2/h12-21H,3-11H2,1-2H3
InChIKeyJLBMALJTULZYEO-UHFFFAOYSA-N
XLogP7.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 57.67
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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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine?
The IUPAC name of 5-hexyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine (CID 630190) is 5-hexyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 5-hexyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine?
The canonical SMILES for 5-hexyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine is CCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)nc1.
What is the InChIKey of 5-hexyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine?
The InChIKey is JLBMALJTULZYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2/c1-3-5-7-9-11-23-20-28-27(29-21-23)26-18-16-25(17-19-26)24-14-12-22(13-15-24)10-8-6-4-2/h12-21H,3-11H2,1-2H3.
What are the key properties of 5-hexyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine?
5-hexyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine has a molecular weight of 386.58 g/mol, XLogP of 7.67, 11 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-pentylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 630190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).