5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine

C35H49FN2O — CID 22161269

IUPAC5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
SMILESCCCCCCCCCCC(F)COc1ccc(-c2cnc(-c3ccc(CCCCCCC)cc3)nc2)cc1
InChIInChI=1S/C35H49FN2O/c1-3-5-7-9-10-11-13-15-17-33(36)28-39-34-24-22-30(23-25-34)32-26-37-35(38-27-32)31-20-18-29(19-21-31)16-14-12-8-6-4-2/h18-27,33H,3-17,28H2,1-2H3
InChIKeySAQILCOICZDETP-UHFFFAOYSA-N
MW532.79 g/mol
LogP10.57
Rot. Bonds20

About 5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine

5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine (PubChem CID 22161269) has the molecular formula C35H49FN2O and a molecular weight of 532.79 g/mol. Its IUPAC name is 5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
PubChem CID22161269
Molecular FormulaC35H49FN2O
Molecular Weight532.79 g/mol
Exact Mass532.38
IUPAC Name5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
SMILESCCCCCCCCCCC(F)COc1ccc(-c2cnc(-c3ccc(CCCCCCC)cc3)nc2)cc1
InChIInChI=1S/C35H49FN2O/c1-3-5-7-9-10-11-13-15-17-33(36)28-39-34-24-22-30(23-25-34)32-26-37-35(38-27-32)31-20-18-29(19-21-31)16-14-12-8-6-4-2/h18-27,33H,3-17,28H2,1-2H3
InChIKeySAQILCOICZDETP-UHFFFAOYSA-N
XLogP10.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.79
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
CID 54330983
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161202
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine?
The IUPAC name of 5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine (CID 22161269) is 5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine.
What is the SMILES notation for 5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine?
The canonical SMILES for 5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine is CCCCCCCCCCC(F)COc1ccc(-c2cnc(-c3ccc(CCCCCCC)cc3)nc2)cc1.
What is the InChIKey of 5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine?
The InChIKey is SAQILCOICZDETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN2O/c1-3-5-7-9-10-11-13-15-17-33(36)28-39-34-24-22-30(23-25-34)32-26-37-35(38-27-32)31-20-18-29(19-21-31)16-14-12-8-6-4-2/h18-27,33H,3-17,28H2,1-2H3.
What are the key properties of 5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine?
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine has a molecular weight of 532.79 g/mol, XLogP of 10.57, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine is sourced from PubChem (CID 22161269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).