[4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate

C28H33BrN2O2 — CID 21247003

IUPAC[4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCC)cn3)cc2)cc1Br
InChIInChI=1S/C28H33BrN2O2/c1-3-5-7-9-11-22-12-13-24(18-26(22)29)28(32)33-25-16-14-23(15-17-25)27-30-19-21(20-31-27)10-8-6-4-2/h12-20H,3-11H2,1-2H3
InChIKeyMGOGIUMUWARNPP-UHFFFAOYSA-N
MW509.49 g/mol
LogP7.98
Rot. Bonds12

About [4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate

[4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate (PubChem CID 21247003) has the molecular formula C28H33BrN2O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is [4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate.

Molecular Properties

Compound Name[4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate
PubChem CID21247003
Molecular FormulaC28H33BrN2O2
Molecular Weight509.49 g/mol
Exact Mass508.17
IUPAC Name[4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCC)cn3)cc2)cc1Br
InChIInChI=1S/C28H33BrN2O2/c1-3-5-7-9-11-22-12-13-24(18-26(22)29)28(32)33-25-16-14-23(15-17-25)27-30-19-21(20-31-27)10-8-6-4-2/h12-20H,3-11H2,1-2H3
InChIKeyMGOGIUMUWARNPP-UHFFFAOYSA-N
XLogP7.98
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246716
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate
CID 70392049
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
CID 21246723
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate
CID 21246931
[4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
CID 21246999
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21247010
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate
CID 21247058
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21246904
[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate
CID 21247039
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate
CID 19847016
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729

Frequently Asked Questions

What is the IUPAC name of [4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate?
The IUPAC name of [4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate (CID 21247003) is [4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate.
What is the SMILES notation for [4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate?
The canonical SMILES for [4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate is CCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCC)cn3)cc2)cc1Br.
What is the InChIKey of [4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate?
The InChIKey is MGOGIUMUWARNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O2/c1-3-5-7-9-11-22-12-13-24(18-26(22)29)28(32)33-25-16-14-23(15-17-25)27-30-19-21(20-31-27)10-8-6-4-2/h12-20H,3-11H2,1-2H3.
What are the key properties of [4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate?
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate has a molecular weight of 509.49 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate is sourced from PubChem (CID 21247003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).