2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine

C29H44F2N2O — CID 18697050

IUPAC2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC(F)CC)cc2)nc1
InChIInChI=1S/C29H44F2N2O/c1-3-5-6-7-8-9-10-11-12-13-24-22-32-29(33-23-24)25-14-18-28(19-15-25)34-21-20-27(31)17-16-26(30)4-2/h14-15,18-19,22-23,26-27H,3-13,16-17,20-21H2,1-2H3
InChIKeyRFTFJROAZKIRRH-UHFFFAOYSA-N
MW474.68 g/mol
LogP8.85
Rot. Bonds19

About 2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine

2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine (PubChem CID 18697050) has the molecular formula C29H44F2N2O and a molecular weight of 474.68 g/mol. Its IUPAC name is 2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine.

Molecular Properties

Compound Name2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
PubChem CID18697050
Molecular FormulaC29H44F2N2O
Molecular Weight474.68 g/mol
Exact Mass474.34
IUPAC Name2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC(F)CC)cc2)nc1
InChIInChI=1S/C29H44F2N2O/c1-3-5-6-7-8-9-10-11-12-13-24-22-32-29(33-23-24)25-14-18-28(19-15-25)34-21-20-27(31)17-16-26(30)4-2/h14-15,18-19,22-23,26-27H,3-13,16-17,20-21H2,1-2H3
InChIKeyRFTFJROAZKIRRH-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'}

Analyze 2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-dodecyl-2-[4-(3-fluoropentoxy)phenyl]pyrimidine
CID 19380757
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
CID 18697346
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313
5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
CID 18697305
2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine
CID 18697036

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine?
The IUPAC name of 2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine (CID 18697050) is 2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine.
What is the SMILES notation for 2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine?
The canonical SMILES for 2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine is CCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC(F)CC)cc2)nc1.
What is the InChIKey of 2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine?
The InChIKey is RFTFJROAZKIRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F2N2O/c1-3-5-6-7-8-9-10-11-12-13-24-22-32-29(33-23-24)25-14-18-28(19-15-25)34-21-20-27(31)17-16-26(30)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-difluorooctoxy)phenyl]-5-undecylpyrimidine?
2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine 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-difluorooctoxy)phenyl]-5-undecylpyrimidine is sourced from PubChem (CID 18697050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).