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

C29H37FN2O2 — CID 22161111

IUPAC5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
SMILESCCCCCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(F)CC)cc3)cn2)cc1
InChIInChI=1S/C29H37FN2O2/c1-3-5-6-7-8-9-10-19-33-27-17-13-24(14-18-27)29-31-20-25(21-32-29)23-11-15-28(16-12-23)34-22-26(30)4-2/h11-18,20-21,26H,3-10,19,22H2,1-2H3
InChIKeyZPBJQQOJPYJZTE-UHFFFAOYSA-N
MW464.63 g/mol
LogP8.07
Rot. Bonds15

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

5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine (PubChem CID 22161111) has the molecular formula C29H37FN2O2 and a molecular weight of 464.63 g/mol. Its IUPAC name is 5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
PubChem CID22161111
Molecular FormulaC29H37FN2O2
Molecular Weight464.63 g/mol
Exact Mass464.28
IUPAC Name5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
SMILESCCCCCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(F)CC)cc3)cn2)cc1
InChIInChI=1S/C29H37FN2O2/c1-3-5-6-7-8-9-10-19-33-27-17-13-24(14-18-27)29-31-20-25(21-32-29)23-11-15-28(16-12-23)34-22-26(30)4-2/h11-18,20-21,26H,3-10,19,22H2,1-2H3
InChIKeyZPBJQQOJPYJZTE-UHFFFAOYSA-N
XLogP8.07
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 58.07
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-hexoxyphenyl)pyrimidine
CID 22161090
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
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-nonoxyphenyl)pyrimidine?
The IUPAC name of 5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine (CID 22161111) is 5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine.
What is the SMILES notation for 5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine?
The canonical SMILES for 5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine is CCCCCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(F)CC)cc3)cn2)cc1.
What is the InChIKey of 5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine?
The InChIKey is ZPBJQQOJPYJZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O2/c1-3-5-6-7-8-9-10-19-33-27-17-13-24(14-18-27)29-31-20-25(21-32-29)23-11-15-28(16-12-23)34-22-26(30)4-2/h11-18,20-21,26H,3-10,19,22H2,1-2H3.
What are the key properties of 5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine?
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine has a molecular weight of 464.63 g/mol, XLogP of 8.07, 15 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-nonoxyphenyl)pyrimidine is sourced from PubChem (CID 22161111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).