2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine

C25H36F2N2O — CID 18697036

IUPAC2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCC(F)CCC(F)CC)cc2)nc1
InChIInChI=1S/C25H36F2N2O/c1-3-5-6-7-8-9-10-20-17-28-25(29-18-20)21-11-15-24(16-12-21)30-19-23(27)14-13-22(26)4-2/h11-12,15-18,22-23H,3-10,13-14,19H2,1-2H3
InChIKeyJRHBOSZSRHRCOP-UHFFFAOYSA-N
MW418.57 g/mol
LogP7.29
Rot. Bonds15

About 2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine

2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine (PubChem CID 18697036) has the molecular formula C25H36F2N2O and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine
PubChem CID18697036
Molecular FormulaC25H36F2N2O
Molecular Weight418.57 g/mol
Exact Mass418.28
IUPAC Name2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCC(F)CCC(F)CC)cc2)nc1
InChIInChI=1S/C25H36F2N2O/c1-3-5-6-7-8-9-10-20-17-28-25(29-18-20)21-11-15-24(16-12-21)30-19-23(27)14-13-22(26)4-2/h11-12,15-18,22-23H,3-10,13-14,19H2,1-2H3
InChIKeyJRHBOSZSRHRCOP-UHFFFAOYSA-N
XLogP7.29
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 57.29
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-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
CID 18697305
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
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-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine
CID 18697396
2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
CID 18697050
5-dodecyl-2-[4-(3-fluoropentoxy)phenyl]pyrimidine
CID 19380757
2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
CID 18697200
5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine
CID 18697378
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine (CID 18697036) is 2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OCC(F)CCC(F)CC)cc2)nc1.
What is the InChIKey of 2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine?
The InChIKey is JRHBOSZSRHRCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N2O/c1-3-5-6-7-8-9-10-20-17-28-25(29-18-20)21-11-15-24(16-12-21)30-19-23(27)14-13-22(26)4-2/h11-12,15-18,22-23H,3-10,13-14,19H2,1-2H3.
What are the key properties of 2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine?
2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine has a molecular weight of 418.57 g/mol, XLogP of 7.29, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine is sourced from PubChem (CID 18697036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).