5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine

C25H36F2N2O — CID 21197044

IUPAC5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
SMILESCCCCCCCCCOc1ccc(-c2ncc(CCCCC(C)F)cn2)cc1F
InChIInChI=1S/C25H36F2N2O/c1-3-4-5-6-7-8-11-16-30-24-15-14-22(17-23(24)27)25-28-18-21(19-29-25)13-10-9-12-20(2)26/h14-15,17-20H,3-13,16H2,1-2H3
InChIKeyLJTKRQQYDSRHJD-UHFFFAOYSA-N
MW418.57 g/mol
LogP7.48
Rot. Bonds15

About 5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine

5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine (PubChem CID 21197044) has the molecular formula C25H36F2N2O and a molecular weight of 418.57 g/mol. Its IUPAC name is 5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
PubChem CID21197044
Molecular FormulaC25H36F2N2O
Molecular Weight418.57 g/mol
Exact Mass418.28
IUPAC Name5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
SMILESCCCCCCCCCOc1ccc(-c2ncc(CCCCC(C)F)cn2)cc1F
InChIInChI=1S/C25H36F2N2O/c1-3-4-5-6-7-8-11-16-30-24-15-14-22(17-23(24)27)25-28-18-21(19-29-25)13-10-9-12-20(2)26/h14-15,17-20H,3-13,16H2,1-2H3
InChIKeyLJTKRQQYDSRHJD-UHFFFAOYSA-N
XLogP7.48
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 57.48
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-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine
CID 19380741
2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine
CID 19380661
5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine
CID 21197056
2-(4-decyl-3-fluorophenyl)-5-(6-fluoroheptyl)pyrimidine
CID 22370325
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19105691
2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 19083611
2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
CID 21286212
2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
CID 21286203
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436
1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
CID 21248151

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine?
The IUPAC name of 5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine (CID 21197044) is 5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine.
What is the SMILES notation for 5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine?
The canonical SMILES for 5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine is CCCCCCCCCOc1ccc(-c2ncc(CCCCC(C)F)cn2)cc1F.
What is the InChIKey of 5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine?
The InChIKey is LJTKRQQYDSRHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N2O/c1-3-4-5-6-7-8-11-16-30-24-15-14-22(17-23(24)27)25-28-18-21(19-29-25)13-10-9-12-20(2)26/h14-15,17-20H,3-13,16H2,1-2H3.
What are the key properties of 5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine?
5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine has a molecular weight of 418.57 g/mol, XLogP of 7.48, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine is sourced from PubChem (CID 21197044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).