2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine

C27H40F2N2O — CID 18697396

IUPAC2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCC(F)CCCC(F)CCC)cc2)nc1
InChIInChI=1S/C27H40F2N2O/c1-3-5-6-7-8-9-12-22-19-30-27(31-20-22)23-15-17-26(18-16-23)32-21-25(29)14-10-13-24(28)11-4-2/h15-20,24-25H,3-14,21H2,1-2H3
InChIKeyAPVMIQXXIWQUDI-UHFFFAOYSA-N
MW446.63 g/mol
LogP8.07
Rot. Bonds17

About 2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine

2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine (PubChem CID 18697396) has the molecular formula C27H40F2N2O and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine
PubChem CID18697396
Molecular FormulaC27H40F2N2O
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCC(F)CCCC(F)CCC)cc2)nc1
InChIInChI=1S/C27H40F2N2O/c1-3-5-6-7-8-9-12-22-19-30-27(31-20-22)23-15-17-26(18-16-23)32-21-25(29)14-10-13-24(28)11-4-2/h15-20,24-25H,3-14,21H2,1-2H3
InChIKeyAPVMIQXXIWQUDI-UHFFFAOYSA-N
XLogP8.07
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 58.07
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-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694
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
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701
2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
CID 18697310
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313
5-(2,6-difluorodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697072

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine (CID 18697396) is 2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OCC(F)CCCC(F)CCC)cc2)nc1.
What is the InChIKey of 2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine?
The InChIKey is APVMIQXXIWQUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2N2O/c1-3-5-6-7-8-9-12-22-19-30-27(31-20-22)23-15-17-26(18-16-23)32-21-25(29)14-10-13-24(28)11-4-2/h15-20,24-25H,3-14,21H2,1-2H3.
What are the key properties of 2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine?
2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine has a molecular weight of 446.63 g/mol, XLogP of 8.07, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine is sourced from PubChem (CID 18697396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).