5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine

C28H35BrN2 — CID 54313065

IUPAC5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine
SMILESCCCCCc1ccc(CCc2cccc(-c3cnc(CCCCC)nc3)c2Br)cc1
InChIInChI=1S/C28H35BrN2/c1-3-5-7-10-22-14-16-23(17-15-22)18-19-24-11-9-12-26(28(24)29)25-20-30-27(31-21-25)13-8-6-4-2/h9,11-12,14-17,20-21H,3-8,10,13,18-19H2,1-2H3
InChIKeySMGGXIWCLXRKAA-UHFFFAOYSA-N
MW479.51 g/mol
LogP8.16
Rot. Bonds12

About 5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine

5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine (PubChem CID 54313065) has the molecular formula C28H35BrN2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine.

Molecular Properties

Compound Name5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine
PubChem CID54313065
Molecular FormulaC28H35BrN2
Molecular Weight479.51 g/mol
Exact Mass478.20
IUPAC Name5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine
SMILESCCCCCc1ccc(CCc2cccc(-c3cnc(CCCCC)nc3)c2Br)cc1
InChIInChI=1S/C28H35BrN2/c1-3-5-7-10-22-14-16-23(17-15-22)18-19-24-11-9-12-26(28(24)29)25-20-30-27(31-21-25)13-8-6-4-2/h9,11-12,14-17,20-21H,3-8,10,13,18-19H2,1-2H3
InChIKeySMGGXIWCLXRKAA-UHFFFAOYSA-N
XLogP8.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 58.16
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

5-[2-bromo-4-[1-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine
CID 19008275
2-bromo-5-pentylpyridine
CID 170248675
5-bromo-2-hexylpyrimidine
CID 122446219
2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine
CID 102295566
7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene
CID 23657871
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
2-(4-pentylphenyl)-5-phenylpyrimidine
CID 71339223
5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine
CID 59194506
2-bromo-3-hexadecylphenol
CID 141212813
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine?
The IUPAC name of 5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine (CID 54313065) is 5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine.
What is the SMILES notation for 5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine?
The canonical SMILES for 5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine is CCCCCc1ccc(CCc2cccc(-c3cnc(CCCCC)nc3)c2Br)cc1.
What is the InChIKey of 5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine?
The InChIKey is SMGGXIWCLXRKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN2/c1-3-5-7-10-22-14-16-23(17-15-22)18-19-24-11-9-12-26(28(24)29)25-20-30-27(31-21-25)13-8-6-4-2/h9,11-12,14-17,20-21H,3-8,10,13,18-19H2,1-2H3.
What are the key properties of 5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine?
5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine has a molecular weight of 479.51 g/mol, XLogP of 8.16, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-3-[2-(4-pentylphenyl)ethyl]phenyl]-2-pentylpyrimidine is sourced from PubChem (CID 54313065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).