2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine

C27H33FN2 — CID 21271029

IUPAC2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)nc1
InChIInChI=1S/C27H33FN2/c1-3-5-7-9-11-22-19-29-27(30-20-22)24-16-17-25(26(28)18-24)23-14-12-21(13-15-23)10-8-6-4-2/h12-20H,3-11H2,1-2H3
InChIKeyMUXYWVAVVHVAJN-UHFFFAOYSA-N
MW404.57 g/mol
LogP7.81
Rot. Bonds11

About 2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine

2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine (PubChem CID 21271029) has the molecular formula C27H33FN2 and a molecular weight of 404.57 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine.

Molecular Properties

Compound Name2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
PubChem CID21271029
Molecular FormulaC27H33FN2
Molecular Weight404.57 g/mol
Exact Mass404.26
IUPAC Name2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)nc1
InChIInChI=1S/C27H33FN2/c1-3-5-7-9-11-22-19-29-27(30-20-22)24-16-17-25(26(28)18-24)23-14-12-21(13-15-23)10-8-6-4-2/h12-20H,3-11H2,1-2H3
InChIKeyMUXYWVAVVHVAJN-UHFFFAOYSA-N
XLogP7.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 57.81
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-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine
CID 20708813
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896
2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine
CID 21270877
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
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
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine?
The IUPAC name of 2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine (CID 21271029) is 2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine.
What is the SMILES notation for 2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine?
The canonical SMILES for 2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine is CCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)nc1.
What is the InChIKey of 2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine?
The InChIKey is MUXYWVAVVHVAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2/c1-3-5-7-9-11-22-19-29-27(30-20-22)24-16-17-25(26(28)18-24)23-14-12-21(13-15-23)10-8-6-4-2/h12-20H,3-11H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine?
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine has a molecular weight of 404.57 g/mol, XLogP of 7.81, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine is sourced from PubChem (CID 21271029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).