5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine

C22H23BrN2 — CID 2057882

IUPAC5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(Br)cc3)cn2)cc1
InChIInChI=1S/C22H23BrN2/c1-2-3-4-5-6-17-7-9-19(10-8-17)22-24-15-20(16-25-22)18-11-13-21(23)14-12-18/h7-16H,2-6H2,1H3
InChIKeyKGBKQWZOVQOSRB-UHFFFAOYSA-N
MW395.34 g/mol
LogP6.70
Rot. Bonds7

About 5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine

5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine (PubChem CID 2057882) has the molecular formula C22H23BrN2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine
PubChem CID2057882
Molecular FormulaC22H23BrN2
Molecular Weight395.34 g/mol
Exact Mass394.10
IUPAC Name5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(Br)cc3)cn2)cc1
InChIInChI=1S/C22H23BrN2/c1-2-3-4-5-6-17-7-9-19(10-8-17)22-24-15-20(16-25-22)18-11-13-21(23)14-12-18/h7-16H,2-6H2,1H3
InChIKeyKGBKQWZOVQOSRB-UHFFFAOYSA-N
XLogP6.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 56.70
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-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine (CID 2057882) is 5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine is CCCCCCc1ccc(-c2ncc(-c3ccc(Br)cc3)cn2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine?
The InChIKey is KGBKQWZOVQOSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2/c1-2-3-4-5-6-17-7-9-19(10-8-17)22-24-15-20(16-25-22)18-11-13-21(23)14-12-18/h7-16H,2-6H2,1H3.
What are the key properties of 5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine?
5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine has a molecular weight of 395.34 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-(4-hexylphenyl)pyrimidine is sourced from PubChem (CID 2057882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).