2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine

C31H41FN2O2 — CID 54419538

IUPAC2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
SMILESCCCCCCCC(F)COc1ccc(-c2ncc(-c3ccc(OCCCCCC)cc3)cn2)cc1
InChIInChI=1S/C31H41FN2O2/c1-3-5-7-9-10-12-28(32)24-36-30-19-15-26(16-20-30)31-33-22-27(23-34-31)25-13-17-29(18-14-25)35-21-11-8-6-4-2/h13-20,22-23,28H,3-12,21,24H2,1-2H3
InChIKeyVZUQTMAUTCEDAI-UHFFFAOYSA-N
MW492.68 g/mol
LogP8.85
Rot. Bonds17

About 2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine

2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine (PubChem CID 54419538) has the molecular formula C31H41FN2O2 and a molecular weight of 492.68 g/mol. Its IUPAC name is 2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
PubChem CID54419538
Molecular FormulaC31H41FN2O2
Molecular Weight492.68 g/mol
Exact Mass492.32
IUPAC Name2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
SMILESCCCCCCCC(F)COc1ccc(-c2ncc(-c3ccc(OCCCCCC)cc3)cn2)cc1
InChIInChI=1S/C31H41FN2O2/c1-3-5-7-9-10-12-28(32)24-36-30-19-15-26(16-20-30)31-33-22-27(23-34-31)25-13-17-29(18-14-25)35-21-11-8-6-4-2/h13-20,22-23,28H,3-12,21,24H2,1-2H3
InChIKeyVZUQTMAUTCEDAI-UHFFFAOYSA-N
XLogP8.85
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 58.85
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

5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
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
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
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine
CID 54563076

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine?
The IUPAC name of 2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine (CID 54419538) is 2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine?
The canonical SMILES for 2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine is CCCCCCCC(F)COc1ccc(-c2ncc(-c3ccc(OCCCCCC)cc3)cn2)cc1.
What is the InChIKey of 2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine?
The InChIKey is VZUQTMAUTCEDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2O2/c1-3-5-7-9-10-12-28(32)24-36-30-19-15-26(16-20-30)31-33-22-27(23-34-31)25-13-17-29(18-14-25)35-21-11-8-6-4-2/h13-20,22-23,28H,3-12,21,24H2,1-2H3.
What are the key properties of 2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine?
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine has a molecular weight of 492.68 g/mol, XLogP of 8.85, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine is sourced from PubChem (CID 54419538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).