2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine

C28H35FN2 — CID 21270905

IUPAC2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
SMILESCCCCCCCc1ccc(-c2cnc(-c3ccc(CCCCC)c(F)c3)nc2)cc1
InChIInChI=1S/C28H35FN2/c1-3-5-7-8-10-11-22-13-15-23(16-14-22)26-20-30-28(31-21-26)25-18-17-24(27(29)19-25)12-9-6-4-2/h13-21H,3-12H2,1-2H3
InChIKeyOPHHBWTVPNLSKR-UHFFFAOYSA-N
MW418.60 g/mol
LogP8.20
Rot. Bonds12

About 2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine

2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine (PubChem CID 21270905) has the molecular formula C28H35FN2 and a molecular weight of 418.60 g/mol. Its IUPAC name is 2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
PubChem CID21270905
Molecular FormulaC28H35FN2
Molecular Weight418.60 g/mol
Exact Mass418.28
IUPAC Name2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
SMILESCCCCCCCc1ccc(-c2cnc(-c3ccc(CCCCC)c(F)c3)nc2)cc1
InChIInChI=1S/C28H35FN2/c1-3-5-7-8-10-11-22-13-15-23(16-14-22)26-20-30-28(31-21-26)25-18-17-24(27(29)19-25)12-9-6-4-2/h13-21H,3-12H2,1-2H3
InChIKeyOPHHBWTVPNLSKR-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'}

Analyze 2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine
CID 19007988
5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine
CID 21197056
2-(4-decyl-3-fluorophenyl)-5-(6-fluoroheptyl)pyrimidine
CID 22370325
2-(4-fluorophenyl)-5-(4-hexylphenyl)pyrimidine
CID 22089512
4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
CID 14618825
5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine
CID 19008446
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368
2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine?
The IUPAC name of 2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine (CID 21270905) is 2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine.
What is the SMILES notation for 2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine?
The canonical SMILES for 2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine is CCCCCCCc1ccc(-c2cnc(-c3ccc(CCCCC)c(F)c3)nc2)cc1.
What is the InChIKey of 2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine?
The InChIKey is OPHHBWTVPNLSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2/c1-3-5-7-8-10-11-22-13-15-23(16-14-22)26-20-30-28(31-21-26)25-18-17-24(27(29)19-25)12-9-6-4-2/h13-21H,3-12H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine?
2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine 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-pentylphenyl)-5-(4-heptylphenyl)pyrimidine is sourced from PubChem (CID 21270905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).