2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine

C29H37FN2 — CID 21270896

IUPAC2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(CCCCCC)cn3)cc2)c(F)c1
InChIInChI=1S/C29H37FN2/c1-3-5-7-9-11-12-23-14-19-27(28(30)20-23)25-15-17-26(18-16-25)29-31-21-24(22-32-29)13-10-8-6-4-2/h14-22H,3-13H2,1-2H3
InChIKeyJMIYWOVCOSRJOX-UHFFFAOYSA-N
MW432.63 g/mol
LogP8.59
Rot. Bonds13

About 2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine

2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine (PubChem CID 21270896) has the molecular formula C29H37FN2 and a molecular weight of 432.63 g/mol. Its IUPAC name is 2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine.

Molecular Properties

Compound Name2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
PubChem CID21270896
Molecular FormulaC29H37FN2
Molecular Weight432.63 g/mol
Exact Mass432.29
IUPAC Name2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(CCCCCC)cn3)cc2)c(F)c1
InChIInChI=1S/C29H37FN2/c1-3-5-7-9-11-12-23-14-19-27(28(30)20-23)25-15-17-26(18-16-25)29-31-21-24(22-32-29)13-10-8-6-4-2/h14-22H,3-13H2,1-2H3
InChIKeyJMIYWOVCOSRJOX-UHFFFAOYSA-N
XLogP8.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 58.59
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-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine
CID 21270877
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-(4-fluorophenyl)phenyl]-5-hexylpyrimidine
CID 20708813
2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine
CID 19859898
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine?
The IUPAC name of 2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine (CID 21270896) is 2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine.
What is the SMILES notation for 2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine?
The canonical SMILES for 2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine is CCCCCCCc1ccc(-c2ccc(-c3ncc(CCCCCC)cn3)cc2)c(F)c1.
What is the InChIKey of 2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine?
The InChIKey is JMIYWOVCOSRJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2/c1-3-5-7-9-11-12-23-14-19-27(28(30)20-23)25-15-17-26(18-16-25)29-31-21-24(22-32-29)13-10-8-6-4-2/h14-22H,3-13H2,1-2H3.
What are the key properties of 2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine?
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine has a molecular weight of 432.63 g/mol, XLogP of 8.59, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine is sourced from PubChem (CID 21270896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).