2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine

C29H45FN2O — CID 18697345

IUPAC2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(OCC(F)CCC(C)CCC)cn2)cc1
InChIInChI=1S/C29H45FN2O/c1-4-6-7-8-9-10-11-12-14-25-16-18-26(19-17-25)29-31-21-28(22-32-29)33-23-27(30)20-15-24(3)13-5-2/h16-19,21-22,24,27H,4-15,20,23H2,1-3H3
InChIKeyYRVJMXXNDHYJLR-UHFFFAOYSA-N
MW456.69 g/mol
LogP8.76
Rot. Bonds18

About 2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine

2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine (PubChem CID 18697345) has the molecular formula C29H45FN2O and a molecular weight of 456.69 g/mol. Its IUPAC name is 2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine.

Molecular Properties

Compound Name2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine
PubChem CID18697345
Molecular FormulaC29H45FN2O
Molecular Weight456.69 g/mol
Exact Mass456.35
IUPAC Name2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(OCC(F)CCC(C)CCC)cn2)cc1
InChIInChI=1S/C29H45FN2O/c1-4-6-7-8-9-10-11-12-14-25-16-18-26(19-17-25)29-31-21-28(22-32-29)33-23-27(30)20-15-24(3)13-5-2/h16-19,21-22,24,27H,4-15,20,23H2,1-3H3
InChIKeyYRVJMXXNDHYJLR-UHFFFAOYSA-N
XLogP8.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.69
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)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

2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine
CID 18697169
2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine
CID 18697154
5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine
CID 18696807
2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
CID 18697310
5-(2,6-difluorodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697072
2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine
CID 18697134
5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697288
2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
CID 18696843
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine?
The IUPAC name of 2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine (CID 18697345) is 2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine.
What is the SMILES notation for 2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine?
The canonical SMILES for 2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine is CCCCCCCCCCc1ccc(-c2ncc(OCC(F)CCC(C)CCC)cn2)cc1.
What is the InChIKey of 2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine?
The InChIKey is YRVJMXXNDHYJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45FN2O/c1-4-6-7-8-9-10-11-12-14-25-16-18-26(19-17-25)29-31-21-28(22-32-29)33-23-27(30)20-15-24(3)13-5-2/h16-19,21-22,24,27H,4-15,20,23H2,1-3H3.
What are the key properties of 2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine?
2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine has a molecular weight of 456.69 g/mol, XLogP of 8.76, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine is sourced from PubChem (CID 18697345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).