2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine

C25H37FN2 — CID 21270948

IUPAC2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(CCCCCCC)c(F)c2)nc1
InChIInChI=1S/C25H37FN2/c1-3-5-7-9-11-12-14-21-19-27-25(28-20-21)23-17-16-22(24(26)18-23)15-13-10-8-6-4-2/h16-20H,3-15H2,1-2H3
InChIKeyVLPSBEDKAHZNRK-UHFFFAOYSA-N
MW384.58 g/mol
LogP7.70
Rot. Bonds14

About 2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine

2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine (PubChem CID 21270948) has the molecular formula C25H37FN2 and a molecular weight of 384.58 g/mol. Its IUPAC name is 2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine.

Molecular Properties

Compound Name2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
PubChem CID21270948
Molecular FormulaC25H37FN2
Molecular Weight384.58 g/mol
Exact Mass384.29
IUPAC Name2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(CCCCCCC)c(F)c2)nc1
InChIInChI=1S/C25H37FN2/c1-3-5-7-9-11-12-14-21-19-27-25(28-20-21)23-17-16-22(24(26)18-23)15-13-10-8-6-4-2/h16-20H,3-15H2,1-2H3
InChIKeyVLPSBEDKAHZNRK-UHFFFAOYSA-N
XLogP7.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.58
LogP ≤ 57.70
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-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
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-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367
2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine
CID 129037341

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine?
The IUPAC name of 2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine (CID 21270948) is 2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine.
What is the SMILES notation for 2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine?
The canonical SMILES for 2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(CCCCCCC)c(F)c2)nc1.
What is the InChIKey of 2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine?
The InChIKey is VLPSBEDKAHZNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN2/c1-3-5-7-9-11-12-14-21-19-27-25(28-20-21)23-17-16-22(24(26)18-23)15-13-10-8-6-4-2/h16-20H,3-15H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine?
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine has a molecular weight of 384.58 g/mol, XLogP of 7.70, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine is sourced from PubChem (CID 21270948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).