5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine

C31H47FN2O — CID 19083542

IUPAC5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine
SMILESCCCCCCC(F)COc1ccc(-c2ncc(CCCCCCCCC3CCCC3)cn2)cc1
InChIInChI=1S/C31H47FN2O/c1-2-3-4-11-18-29(32)25-35-30-21-19-28(20-22-30)31-33-23-27(24-34-31)17-10-8-6-5-7-9-14-26-15-12-13-16-26/h19-24,26,29H,2-18,25H2,1H3
InChIKeyVLLODVSEYQJNRW-UHFFFAOYSA-N
MW482.73 g/mol
LogP9.29
Rot. Bonds18

About 5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine

5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine (PubChem CID 19083542) has the molecular formula C31H47FN2O and a molecular weight of 482.73 g/mol. Its IUPAC name is 5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine
PubChem CID19083542
Molecular FormulaC31H47FN2O
Molecular Weight482.73 g/mol
Exact Mass482.37
IUPAC Name5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine
SMILESCCCCCCC(F)COc1ccc(-c2ncc(CCCCCCCCC3CCCC3)cn2)cc1
InChIInChI=1S/C31H47FN2O/c1-2-3-4-11-18-29(32)25-35-30-21-19-28(20-22-30)31-33-23-27(24-34-31)17-10-8-6-5-7-9-14-26-15-12-13-16-26/h19-24,26,29H,2-18,25H2,1H3
InChIKeyVLLODVSEYQJNRW-UHFFFAOYSA-N
XLogP9.29
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.73
LogP ≤ 59.29
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

5-(9-cyclopentylnonoxy)-2-[4-[(2R)-2-fluorooctoxy]phenyl]pyrimidine
CID 70181076
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine
CID 18697396
5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090
2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
CID 18697310
2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
CID 18697200
5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
CID 18697305
2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine
CID 18697036
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine
CID 18697378

Frequently Asked Questions

What is the IUPAC name of 5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine?
The IUPAC name of 5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine (CID 19083542) is 5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine?
The canonical SMILES for 5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine is CCCCCCC(F)COc1ccc(-c2ncc(CCCCCCCCC3CCCC3)cn2)cc1.
What is the InChIKey of 5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine?
The InChIKey is VLLODVSEYQJNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47FN2O/c1-2-3-4-11-18-29(32)25-35-30-21-19-28(20-22-30)31-33-23-27(24-34-31)17-10-8-6-5-7-9-14-26-15-12-13-16-26/h19-24,26,29H,2-18,25H2,1H3.
What are the key properties of 5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine?
5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine has a molecular weight of 482.73 g/mol, XLogP of 9.29, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine is sourced from PubChem (CID 19083542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).