5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine

C25H29FN2O — CID 22161104

IUPAC5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)F)cc3)cn2)cc1
InChIInChI=1S/C25H29FN2O/c1-3-4-5-6-7-20-8-10-22(11-9-20)25-27-16-23(17-28-25)21-12-14-24(15-13-21)29-18-19(2)26/h8-17,19H,3-7,18H2,1-2H3
InChIKeyJMGMUVCICDNGFX-UHFFFAOYSA-N
MW392.52 g/mol
LogP6.67
Rot. Bonds10

About 5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine

5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine (PubChem CID 22161104) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is 5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
PubChem CID22161104
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)F)cc3)cn2)cc1
InChIInChI=1S/C25H29FN2O/c1-3-4-5-6-7-20-8-10-22(11-9-20)25-27-16-23(17-28-25)21-12-14-24(15-13-21)29-18-19(2)26/h8-17,19H,3-7,18H2,1-2H3
InChIKeyJMGMUVCICDNGFX-UHFFFAOYSA-N
XLogP6.67
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 56.67
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

2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
CID 22161164
2-[4-(2-fluoropropoxy)phenyl]-5-(4-pentylphenyl)pyrimidine
CID 54035190
5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161083
2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine
CID 54492448
2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine
CID 22161132
5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161202
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine?
The IUPAC name of 5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine (CID 22161104) is 5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine.
What is the SMILES notation for 5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine?
The canonical SMILES for 5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine is CCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)F)cc3)cn2)cc1.
What is the InChIKey of 5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine?
The InChIKey is JMGMUVCICDNGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O/c1-3-4-5-6-7-20-8-10-22(11-9-20)25-27-16-23(17-28-25)21-12-14-24(15-13-21)29-18-19(2)26/h8-17,19H,3-7,18H2,1-2H3.
What are the key properties of 5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine?
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine has a molecular weight of 392.52 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine is sourced from PubChem (CID 22161104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).