5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine

C28H35BrN2 — CID 19008275

IUPAC5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine
SMILESCCCCCc1ccc(C(C)c2ccc(-c3cnc(CCCCC)nc3)c(Br)c2)cc1
InChIInChI=1S/C28H35BrN2/c1-4-6-8-10-22-12-14-23(15-13-22)21(3)24-16-17-26(27(29)18-24)25-19-30-28(31-20-25)11-9-7-5-2/h12-21H,4-11H2,1-3H3
InChIKeyFRKNWIYIPUDAIT-UHFFFAOYSA-N
MW479.51 g/mol
LogP8.52
Rot. Bonds11

About 5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine

5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine (PubChem CID 19008275) has the molecular formula C28H35BrN2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine.

Molecular Properties

Compound Name5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine
PubChem CID19008275
Molecular FormulaC28H35BrN2
Molecular Weight479.51 g/mol
Exact Mass478.20
IUPAC Name5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine
SMILESCCCCCc1ccc(C(C)c2ccc(-c3cnc(CCCCC)nc3)c(Br)c2)cc1
InChIInChI=1S/C28H35BrN2/c1-4-6-8-10-22-12-14-23(15-13-22)21(3)24-16-17-26(27(29)18-24)25-19-30-28(31-20-25)11-9-7-5-2/h12-21H,4-11H2,1-3H3
InChIKeyFRKNWIYIPUDAIT-UHFFFAOYSA-N
XLogP8.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine
CID 54313065
2-bromo-5-pentylpyridine
CID 170248675
(1S)-1-(4-hexylphenyl)ethanamine
CID 25324494
5-bromo-2-hexylpyrimidine
CID 122446219
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
1-butyl-4-[(2R)-4-(4-ethylphenyl)pentan-2-yl]benzene
CID 176687461
1-ethyl-4-octacosylbenzene
CID 175218304
2,5-bis(4-octylphenyl)pyridine
CID 139839621
2,3-dichloro-5-(4-pentylphenyl)pyridine
CID 23190641
2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine
CID 102295566
2-(2-fluoro-4-octylphenyl)-5-(4-hexylphenyl)pyridine
CID 19859819
2-(2-fluoro-4-heptylphenyl)-5-(4-octylphenyl)pyridine
CID 19859811

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine?
The IUPAC name of 5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine (CID 19008275) is 5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine.
What is the SMILES notation for 5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine?
The canonical SMILES for 5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine is CCCCCc1ccc(C(C)c2ccc(-c3cnc(CCCCC)nc3)c(Br)c2)cc1.
What is the InChIKey of 5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine?
The InChIKey is FRKNWIYIPUDAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN2/c1-4-6-8-10-22-12-14-23(15-13-22)21(3)24-16-17-26(27(29)18-24)25-19-30-28(31-20-25)11-9-7-5-2/h12-21H,4-11H2,1-3H3.
What are the key properties of 5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine?
5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine has a molecular weight of 479.51 g/mol, XLogP of 8.52, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine is sourced from PubChem (CID 19008275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).