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

C26H38F2N2O — CID 18697200

IUPAC2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCC(F)CC(F)CCCC)cc2)nc1
InChIInChI=1S/C26H38F2N2O/c1-3-5-7-8-9-10-11-21-18-29-26(30-19-21)22-13-15-25(16-14-22)31-20-24(28)17-23(27)12-6-4-2/h13-16,18-19,23-24H,3-12,17,20H2,1-2H3
InChIKeyHMCMPKUYSOZWJG-UHFFFAOYSA-N
MW432.60 g/mol
LogP7.68
Rot. Bonds16

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

2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine (PubChem CID 18697200) has the molecular formula C26H38F2N2O and a molecular weight of 432.60 g/mol. Its IUPAC name is 2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
PubChem CID18697200
Molecular FormulaC26H38F2N2O
Molecular Weight432.60 g/mol
Exact Mass432.30
IUPAC Name2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCC(F)CC(F)CCCC)cc2)nc1
InChIInChI=1S/C26H38F2N2O/c1-3-5-7-8-9-10-11-21-18-29-26(30-19-21)22-13-15-25(16-14-22)31-20-24(28)17-23(27)12-6-4-2/h13-16,18-19,23-24H,3-12,17,20H2,1-2H3
InChIKeyHMCMPKUYSOZWJG-UHFFFAOYSA-N
XLogP7.68
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 57.68
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-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine
CID 18697378
2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine
CID 18697396
5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090
5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
CID 18697305
2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine
CID 18697036
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
CID 18697310
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine (CID 18697200) is 2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OCC(F)CC(F)CCCC)cc2)nc1.
What is the InChIKey of 2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine?
The InChIKey is HMCMPKUYSOZWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N2O/c1-3-5-7-8-9-10-11-21-18-29-26(30-19-21)22-13-15-25(16-14-22)31-20-24(28)17-23(27)12-6-4-2/h13-16,18-19,23-24H,3-12,17,20H2,1-2H3.
What are the key properties of 2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine?
2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine has a molecular weight of 432.60 g/mol, XLogP of 7.68, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine is sourced from PubChem (CID 18697200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).