5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine

C28H24F4N2 — CID 139874315

About 5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine

5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine (PubChem CID 139874315) has the molecular formula C28H24F4N2 and a molecular weight of 464.51 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
• PubChem CID: 139874315
• Molecular Formula: C28H24F4N2
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.19
• IUPAC Name: 5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
• SMILES: C=CCCc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C28H24F4N2/c1-2-3-4-20-16-33-26(34-17-20)12-7-18-6-11-23-22(13-18)10-9-21(27(23)31)8-5-19-14-24(29)28(32)25(30)15-19/h2,6,9-11,13-17H,1,3-5,7-8,12H2
• InChIKey: UCCWJQOREVEBSR-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine?

The IUPAC name of 5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine (CID 139874315) is 5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine.

What is the SMILES notation for 5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine?

The canonical SMILES for 5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine is C=CCCc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)nc1.

What is the InChIKey of 5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine?

The InChIKey is UCCWJQOREVEBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N2/c1-2-3-4-20-16-33-26(34-17-20)12-7-18-6-11-23-22(13-18)10-9-21(27(23)31)8-5-19-14-24(29)28(32)25(30)15-19/h2,6,9-11,13-17H,1,3-5,7-8,12H2.

What are the key properties of 5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine?

5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine has a molecular weight of 464.51 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine is sourced from PubChem (CID 139874315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).