2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine

C20H27FN2 — CID 21270967

IUPAC2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(CCCC)c(F)c2)nc1
InChIInChI=1S/C20H27FN2/c1-3-5-7-8-9-16-14-22-20(23-15-16)18-12-11-17(10-6-4-2)19(21)13-18/h11-15H,3-10H2,1-2H3
InChIKeyWTNBWYFCFOFFJH-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.75
Rot. Bonds9

About 2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine

2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine (PubChem CID 21270967) has the molecular formula C20H27FN2 and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine.

Molecular Properties

Compound Name2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
PubChem CID21270967
Molecular FormulaC20H27FN2
Molecular Weight314.45 g/mol
Exact Mass314.22
IUPAC Name2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(CCCC)c(F)c2)nc1
InChIInChI=1S/C20H27FN2/c1-3-5-7-8-9-16-14-22-20(23-15-16)18-12-11-17(10-6-4-2)19(21)13-18/h11-15H,3-10H2,1-2H3
InChIKeyWTNBWYFCFOFFJH-UHFFFAOYSA-N
XLogP5.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.75
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

2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine
CID 21197056
2-(4-decyl-3-fluorophenyl)-5-(6-fluoroheptyl)pyrimidine
CID 22370325
2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
CID 21270905
2-fluoro-4-(5-octylpyrimidin-2-yl)phenol
CID 135689415
2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine
CID 20708813
2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
CID 19103459
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine?
The IUPAC name of 2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine (CID 21270967) is 2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine.
What is the SMILES notation for 2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine?
The canonical SMILES for 2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine is CCCCCCc1cnc(-c2ccc(CCCC)c(F)c2)nc1.
What is the InChIKey of 2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine?
The InChIKey is WTNBWYFCFOFFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2/c1-3-5-7-8-9-16-14-22-20(23-15-16)18-12-11-17(10-6-4-2)19(21)13-18/h11-15H,3-10H2,1-2H3.
What are the key properties of 2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine?
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine has a molecular weight of 314.45 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine is sourced from PubChem (CID 21270967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).