5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine

C26H18F2N2 — CID 139856840

About 5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine

5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine (PubChem CID 139856840) has the molecular formula C26H18F2N2 and a molecular weight of 396.44 g/mol. Its IUPAC name is 5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
• PubChem CID: 139856840
• Molecular Formula: C26H18F2N2
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.14
• IUPAC Name: 5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
• SMILES: C=CCCc1cnc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1
• InChI: InChI=1S/C26H18F2N2/c1-2-3-4-19-16-29-26(30-17-19)23-10-9-20(25(28)15-23)7-5-18-6-8-22-14-24(27)12-11-21(22)13-18/h2,6,8-17H,1,3-4H2
• InChIKey: OSKNMZKOXGCRCH-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?

The IUPAC name of 5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine (CID 139856840) is 5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine.

What is the SMILES notation for 5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?

The canonical SMILES for 5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine is C=CCCc1cnc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1.

What is the InChIKey of 5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?

The InChIKey is OSKNMZKOXGCRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N2/c1-2-3-4-19-16-29-26(30-17-19)23-10-9-20(25(28)15-23)7-5-18-6-8-22-14-24(27)12-11-21(22)13-18/h2,6,8-17H,1,3-4H2.

What are the key properties of 5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?

5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine has a molecular weight of 396.44 g/mol, XLogP of 6.09, 4 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-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine is sourced from PubChem (CID 139856840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).