2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine

C27H33FN2 — CID 21270877

IUPAC2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCC)cc3F)cc2)nc1
InChIInChI=1S/C27H33FN2/c1-3-5-7-8-9-11-22-19-29-27(30-20-22)24-15-13-23(14-16-24)25-17-12-21(10-6-4-2)18-26(25)28/h12-20H,3-11H2,1-2H3
InChIKeyNMTXJIPYQMAGMR-UHFFFAOYSA-N
MW404.57 g/mol
LogP7.81
Rot. Bonds11

About 2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine

2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine (PubChem CID 21270877) has the molecular formula C27H33FN2 and a molecular weight of 404.57 g/mol. Its IUPAC name is 2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine.

Molecular Properties

Compound Name2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine
PubChem CID21270877
Molecular FormulaC27H33FN2
Molecular Weight404.57 g/mol
Exact Mass404.26
IUPAC Name2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCC)cc3F)cc2)nc1
InChIInChI=1S/C27H33FN2/c1-3-5-7-8-9-11-22-19-29-27(30-20-22)24-15-13-23(14-16-24)25-17-12-21(10-6-4-2)18-26(25)28/h12-20H,3-11H2,1-2H3
InChIKeyNMTXJIPYQMAGMR-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-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896
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
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine
CID 19859113
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine?
The IUPAC name of 2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine (CID 21270877) is 2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine.
What is the SMILES notation for 2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine?
The canonical SMILES for 2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine is CCCCCCCc1cnc(-c2ccc(-c3ccc(CCCC)cc3F)cc2)nc1.
What is the InChIKey of 2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine?
The InChIKey is NMTXJIPYQMAGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2/c1-3-5-7-8-9-11-22-19-29-27(30-20-22)24-15-13-23(14-16-24)25-17-12-21(10-6-4-2)18-26(25)28/h12-20H,3-11H2,1-2H3.
What are the key properties of 2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine?
2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine 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-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine is sourced from PubChem (CID 21270877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).