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

C26H31FN2O2 — CID 22161090

IUPAC5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(F)CC)cc3)cn2)cc1
InChIInChI=1S/C26H31FN2O2/c1-3-5-6-7-16-30-24-14-10-21(11-15-24)26-28-17-22(18-29-26)20-8-12-25(13-9-20)31-19-23(27)4-2/h8-15,17-18,23H,3-7,16,19H2,1-2H3
InChIKeyYSQATEQJZZWVGD-UHFFFAOYSA-N
MW422.54 g/mol
LogP6.90
Rot. Bonds12

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

5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine (PubChem CID 22161090) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine
PubChem CID22161090
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Name5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(F)CC)cc3)cn2)cc1
InChIInChI=1S/C26H31FN2O2/c1-3-5-6-7-16-30-24-14-10-21(11-15-24)26-28-17-22(18-29-26)20-8-12-25(13-9-20)31-19-23(27)4-2/h8-15,17-18,23H,3-7,16,19H2,1-2H3
InChIKeyYSQATEQJZZWVGD-UHFFFAOYSA-N
XLogP6.90
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 56.90
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-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
CID 22161111
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine
CID 54220564
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine
CID 54563076
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine
CID 54271769
2-[4-[(2R)-2-fluorobutoxy]phenyl]-5-[(2R)-2-fluorodecoxy]pyrimidine
CID 90769848
2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 19866116

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine?
The IUPAC name of 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine (CID 22161090) is 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine.
What is the SMILES notation for 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine?
The canonical SMILES for 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine is CCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(F)CC)cc3)cn2)cc1.
What is the InChIKey of 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine?
The InChIKey is YSQATEQJZZWVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-3-5-6-7-16-30-24-14-10-21(11-15-24)26-28-17-22(18-29-26)20-8-12-25(13-9-20)31-19-23(27)4-2/h8-15,17-18,23H,3-7,16,19H2,1-2H3.
What are the key properties of 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine?
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine has a molecular weight of 422.54 g/mol, XLogP of 6.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine is sourced from PubChem (CID 22161090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).