5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine

C36H51FN2O — CID 54330983

IUPAC5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCC(F)CCCCCCCC)cc3)nc2)cc1
InChIInChI=1S/C36H51FN2O/c1-3-5-7-9-11-12-13-15-17-30-19-21-31(22-20-30)33-27-38-36(39-28-33)32-23-25-35(26-24-32)40-29-34(37)18-16-14-10-8-6-4-2/h19-28,34H,3-18,29H2,1-2H3
InChIKeySYIDVEFANQRXEC-UHFFFAOYSA-N
MW546.82 g/mol
LogP10.96
Rot. Bonds21

About 5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine

5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine (PubChem CID 54330983) has the molecular formula C36H51FN2O and a molecular weight of 546.82 g/mol. Its IUPAC name is 5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
PubChem CID54330983
Molecular FormulaC36H51FN2O
Molecular Weight546.82 g/mol
Exact Mass546.40
IUPAC Name5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCC(F)CCCCCCCC)cc3)nc2)cc1
InChIInChI=1S/C36H51FN2O/c1-3-5-7-9-11-12-13-15-17-30-19-21-31(22-20-30)33-27-38-36(39-28-33)32-23-25-35(26-24-32)40-29-34(37)18-16-14-10-8-6-4-2/h19-28,34H,3-18,29H2,1-2H3
InChIKeySYIDVEFANQRXEC-UHFFFAOYSA-N
XLogP10.96
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.82
LogP ≤ 510.96
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-[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
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
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 5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine?
The IUPAC name of 5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine (CID 54330983) is 5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine?
The canonical SMILES for 5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine is CCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCC(F)CCCCCCCC)cc3)nc2)cc1.
What is the InChIKey of 5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine?
The InChIKey is SYIDVEFANQRXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51FN2O/c1-3-5-7-9-11-12-13-15-17-30-19-21-31(22-20-30)33-27-38-36(39-28-33)32-23-25-35(26-24-32)40-29-34(37)18-16-14-10-8-6-4-2/h19-28,34H,3-18,29H2,1-2H3.
What are the key properties of 5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine?
5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine has a molecular weight of 546.82 g/mol, XLogP of 10.96, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine is sourced from PubChem (CID 54330983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).