2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine

C28H41FN2 — CID 21271038

IUPAC2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(C3CCC(CCCC)CC3)c(F)c2)nc1
InChIInChI=1S/C28H41FN2/c1-3-5-7-8-9-10-12-23-20-30-28(31-21-23)25-17-18-26(27(29)19-25)24-15-13-22(14-16-24)11-6-4-2/h17-22,24H,3-16H2,1-2H3
InChIKeyVEQXLGUFNUTLLG-UHFFFAOYSA-N
MW424.65 g/mol
LogP8.65
Rot. Bonds12

About 2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine

2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine (PubChem CID 21271038) has the molecular formula C28H41FN2 and a molecular weight of 424.65 g/mol. Its IUPAC name is 2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine
PubChem CID21271038
Molecular FormulaC28H41FN2
Molecular Weight424.65 g/mol
Exact Mass424.33
IUPAC Name2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(C3CCC(CCCC)CC3)c(F)c2)nc1
InChIInChI=1S/C28H41FN2/c1-3-5-7-8-9-10-12-23-20-30-28(31-21-23)25-17-18-26(27(29)19-25)24-15-13-22(14-16-24)11-6-4-2/h17-22,24H,3-16H2,1-2H3
InChIKeyVEQXLGUFNUTLLG-UHFFFAOYSA-N
XLogP8.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine
CID 21270920
2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
CID 21270888
2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 19083611
(4-heptylcyclohexyl) 2-fluoro-4-(5-nonylpyrimidin-2-yl)benzoate
CID 21247098
(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate
CID 21246978
(4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate
CID 21247084
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965
5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine
CID 139626585
(4-propylcyclohexyl) 4-(5-decylpyrimidin-2-yl)-2-fluorobenzoate
CID 21246815
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine (CID 21271038) is 2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(C3CCC(CCCC)CC3)c(F)c2)nc1.
What is the InChIKey of 2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine?
The InChIKey is VEQXLGUFNUTLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN2/c1-3-5-7-8-9-10-12-23-20-30-28(31-21-23)25-17-18-26(27(29)19-25)24-15-13-22(14-16-24)11-6-4-2/h17-22,24H,3-16H2,1-2H3.
What are the key properties of 2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine?
2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine has a molecular weight of 424.65 g/mol, XLogP of 8.65, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine is sourced from PubChem (CID 21271038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).