5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine

C37H53FN2O2 — CID 54471281

IUPAC5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CCCCCCCCC)cc3)nc2)cc1
InChIInChI=1S/C37H53FN2O2/c1-3-5-7-9-11-13-15-17-27-41-35-23-19-31(20-24-35)33-28-39-37(40-29-33)32-21-25-36(26-22-32)42-30-34(38)18-16-14-12-10-8-6-4-2/h19-26,28-29,34H,3-18,27,30H2,1-2H3
InChIKeyXINXDSCGDLFFJZ-UHFFFAOYSA-N
MW576.84 g/mol
LogP11.19
Rot. Bonds23

About 5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine

5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine (PubChem CID 54471281) has the molecular formula C37H53FN2O2 and a molecular weight of 576.84 g/mol. Its IUPAC name is 5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
PubChem CID54471281
Molecular FormulaC37H53FN2O2
Molecular Weight576.84 g/mol
Exact Mass576.41
IUPAC Name5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CCCCCCCCC)cc3)nc2)cc1
InChIInChI=1S/C37H53FN2O2/c1-3-5-7-9-11-13-15-17-27-41-35-23-19-31(20-24-35)33-28-39-37(40-29-33)32-21-25-36(26-22-32)42-30-34(38)18-16-14-12-10-8-6-4-2/h19-26,28-29,34H,3-18,27,30H2,1-2H3
InChIKeyXINXDSCGDLFFJZ-UHFFFAOYSA-N
XLogP11.19
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.84
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
CID 22161111
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine
CID 22161090
1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 22844425
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
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine
CID 54563076

Frequently Asked Questions

What is the IUPAC name of 5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine?
The IUPAC name of 5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine (CID 54471281) is 5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine?
The canonical SMILES for 5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine is CCCCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CCCCCCCCC)cc3)nc2)cc1.
What is the InChIKey of 5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine?
The InChIKey is XINXDSCGDLFFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53FN2O2/c1-3-5-7-9-11-13-15-17-27-41-35-23-19-31(20-24-35)33-28-39-37(40-29-33)32-21-25-36(26-22-32)42-30-34(38)18-16-14-12-10-8-6-4-2/h19-26,28-29,34H,3-18,27,30H2,1-2H3.
What are the key properties of 5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine?
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine has a molecular weight of 576.84 g/mol, XLogP of 11.19, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine is sourced from PubChem (CID 54471281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).