2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine

C35H49FN2O — CID 54155295

IUPAC2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
SMILESCCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCC(F)CCCCCC)cc3)nc2)cc1
InChIInChI=1S/C35H49FN2O/c1-3-5-7-9-10-11-12-13-14-16-29-18-20-30(21-19-29)32-26-37-35(38-27-32)31-22-24-34(25-23-31)39-28-33(36)17-15-8-6-4-2/h18-27,33H,3-17,28H2,1-2H3
InChIKeyOKPXRMJGVBOABR-UHFFFAOYSA-N
MW532.79 g/mol
LogP10.57
Rot. Bonds20

About 2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine

2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine (PubChem CID 54155295) has the molecular formula C35H49FN2O and a molecular weight of 532.79 g/mol. Its IUPAC name is 2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
PubChem CID54155295
Molecular FormulaC35H49FN2O
Molecular Weight532.79 g/mol
Exact Mass532.38
IUPAC Name2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
SMILESCCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCC(F)CCCCCC)cc3)nc2)cc1
InChIInChI=1S/C35H49FN2O/c1-3-5-7-9-10-11-12-13-14-16-29-18-20-30(21-19-29)32-26-37-35(38-27-32)31-22-24-34(25-23-31)39-28-33(36)17-15-8-6-4-2/h18-27,33H,3-17,28H2,1-2H3
InChIKeyOKPXRMJGVBOABR-UHFFFAOYSA-N
XLogP10.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.79
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine 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-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
CID 54330983
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161202
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine?
The IUPAC name of 2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine (CID 54155295) is 2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine?
The canonical SMILES for 2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine is CCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCC(F)CCCCCC)cc3)nc2)cc1.
What is the InChIKey of 2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine?
The InChIKey is OKPXRMJGVBOABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN2O/c1-3-5-7-9-10-11-12-13-14-16-29-18-20-30(21-19-29)32-26-37-35(38-27-32)31-22-24-34(25-23-31)39-28-33(36)17-15-8-6-4-2/h18-27,33H,3-17,28H2,1-2H3.
What are the key properties of 2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine?
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine has a molecular weight of 532.79 g/mol, XLogP of 10.57, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine is sourced from PubChem (CID 54155295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).