2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine

C28H35FN2 — CID 21270878

IUPAC2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(CCCCC)cn3)cc2F)cc1
InChIInChI=1S/C28H35FN2/c1-3-5-7-8-10-11-22-13-15-24(16-14-22)26-18-17-25(19-27(26)29)28-30-20-23(21-31-28)12-9-6-4-2/h13-21H,3-12H2,1-2H3
InChIKeyNAMQQJWBNKXHNC-UHFFFAOYSA-N
MW418.60 g/mol
LogP8.20
Rot. Bonds12

About 2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine

2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine (PubChem CID 21270878) has the molecular formula C28H35FN2 and a molecular weight of 418.60 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
PubChem CID21270878
Molecular FormulaC28H35FN2
Molecular Weight418.60 g/mol
Exact Mass418.28
IUPAC Name2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(CCCCC)cn3)cc2F)cc1
InChIInChI=1S/C28H35FN2/c1-3-5-7-8-10-11-22-13-15-24(16-14-22)26-18-17-25(19-27(26)29)28-30-20-23(21-31-28)12-9-6-4-2/h13-21H,3-12H2,1-2H3
InChIKeyNAMQQJWBNKXHNC-UHFFFAOYSA-N
XLogP8.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 58.20
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-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029
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
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine (CID 21270878) is 2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine is CCCCCCCc1ccc(-c2ccc(-c3ncc(CCCCC)cn3)cc2F)cc1.
What is the InChIKey of 2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine?
The InChIKey is NAMQQJWBNKXHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2/c1-3-5-7-8-10-11-22-13-15-24(16-14-22)26-18-17-25(19-27(26)29)28-30-20-23(21-31-28)12-9-6-4-2/h13-21H,3-12H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine?
2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine has a molecular weight of 418.60 g/mol, XLogP of 8.20, 12 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-heptylphenyl)phenyl]-5-pentylpyrimidine is sourced from PubChem (CID 21270878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).