2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine

C29H44F2N2O — CID 18696764

IUPAC2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC(F)CCCCC)cc2)nc1
InChIInChI=1S/C29H44F2N2O/c1-3-5-7-8-9-11-12-24-22-32-29(33-23-24)25-14-18-28(19-15-25)34-21-20-27(31)17-16-26(30)13-10-6-4-2/h14-15,18-19,22-23,26-27H,3-13,16-17,20-21H2,1-2H3
InChIKeyWLCNNJKRCFCOAT-UHFFFAOYSA-N
MW474.68 g/mol
LogP8.85
Rot. Bonds19

About 2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine

2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine (PubChem CID 18696764) has the molecular formula C29H44F2N2O and a molecular weight of 474.68 g/mol. Its IUPAC name is 2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
PubChem CID18696764
Molecular FormulaC29H44F2N2O
Molecular Weight474.68 g/mol
Exact Mass474.34
IUPAC Name2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC(F)CCCCC)cc2)nc1
InChIInChI=1S/C29H44F2N2O/c1-3-5-7-8-9-11-12-24-22-32-29(33-23-24)25-14-18-28(19-15-25)34-21-20-27(31)17-16-26(30)13-10-6-4-2/h14-15,18-19,22-23,26-27H,3-13,16-17,20-21H2,1-2H3
InChIKeyWLCNNJKRCFCOAT-UHFFFAOYSA-N
XLogP8.85
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 58.85
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-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
CID 18697346
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313
2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
CID 18697050
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694
5-dodecyl-2-[4-(3-fluoropentoxy)phenyl]pyrimidine
CID 19380757
2-[4-[(3S)-3-fluorodecoxy]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 67849174

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine (CID 18696764) is 2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC(F)CCCCC)cc2)nc1.
What is the InChIKey of 2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine?
The InChIKey is WLCNNJKRCFCOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F2N2O/c1-3-5-7-8-9-11-12-24-22-32-29(33-23-24)25-14-18-28(19-15-25)34-21-20-27(31)17-16-26(30)13-10-6-4-2/h14-15,18-19,22-23,26-27H,3-13,16-17,20-21H2,1-2H3.
What are the key properties of 2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine?
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine has a molecular weight of 474.68 g/mol, XLogP of 8.85, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine is sourced from PubChem (CID 18696764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).