2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine

C32H51FN2O — CID 18697169

IUPAC2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(OCC(F)CCCC(C)CCCCC)cn2)cc1
InChIInChI=1S/C32H51FN2O/c1-4-6-8-9-10-11-12-14-18-28-20-22-29(23-21-28)32-34-24-31(25-35-32)36-26-30(33)19-15-17-27(3)16-13-7-5-2/h20-25,27,30H,4-19,26H2,1-3H3
InChIKeyWKIMRDPSOHIKJV-UHFFFAOYSA-N
MW498.77 g/mol
LogP9.93
Rot. Bonds21

About 2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine

2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine (PubChem CID 18697169) has the molecular formula C32H51FN2O and a molecular weight of 498.77 g/mol. Its IUPAC name is 2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine.

Molecular Properties

Compound Name2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine
PubChem CID18697169
Molecular FormulaC32H51FN2O
Molecular Weight498.77 g/mol
Exact Mass498.40
IUPAC Name2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(OCC(F)CCCC(C)CCCCC)cn2)cc1
InChIInChI=1S/C32H51FN2O/c1-4-6-8-9-10-11-12-14-18-28-20-22-29(23-21-28)32-34-24-31(25-35-32)36-26-30(33)19-15-17-27(3)16-13-7-5-2/h20-25,27,30H,4-19,26H2,1-3H3
InChIKeyWKIMRDPSOHIKJV-UHFFFAOYSA-N
XLogP9.93
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.77
LogP ≤ 59.93
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

5-(2,6-difluorodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697072
2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine
CID 18697345
5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697288
2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine
CID 18697154
5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine
CID 18696807
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
CID 54330983
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090

Frequently Asked Questions

What is the IUPAC name of 2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine?
The IUPAC name of 2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine (CID 18697169) is 2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine.
What is the SMILES notation for 2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine?
The canonical SMILES for 2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine is CCCCCCCCCCc1ccc(-c2ncc(OCC(F)CCCC(C)CCCCC)cn2)cc1.
What is the InChIKey of 2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine?
The InChIKey is WKIMRDPSOHIKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51FN2O/c1-4-6-8-9-10-11-12-14-18-28-20-22-29(23-21-28)32-34-24-31(25-35-32)36-26-30(33)19-15-17-27(3)16-13-7-5-2/h20-25,27,30H,4-19,26H2,1-3H3.
What are the key properties of 2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine?
2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine has a molecular weight of 498.77 g/mol, XLogP of 9.93, 21 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-6-methylundecoxy)pyrimidine is sourced from PubChem (CID 18697169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).