2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine

C29H22F4N2 — CID 139858547

About 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine

2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine (PubChem CID 139858547) has the molecular formula C29H22F4N2 and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
• PubChem CID: 139858547
• Molecular Formula: C29H22F4N2
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.17
• IUPAC Name: 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
• SMILES: C/C=C/CCc1cnc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)nc1
• InChI: InChI=1S/C29H22F4N2/c1-2-3-4-5-21-17-34-28(35-18-21)13-8-20-15-26(31)24(27(32)16-20)11-7-19-6-10-23-22(14-19)9-12-25(30)29(23)33/h2-3,6,9-10,12,14-18H,4-5,8,13H2,1H3/b3-2+
• InChIKey: FOKAMZKJIKCNLE-NSCUHMNNSA-N
• XLogP: 6.88
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	6.88
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 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine?

The IUPAC name of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine (CID 139858547) is 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine.

What is the SMILES notation for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine?

The canonical SMILES for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine is C/C=C/CCc1cnc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)nc1.

What is the InChIKey of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine?

The InChIKey is FOKAMZKJIKCNLE-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H22F4N2/c1-2-3-4-5-21-17-34-28(35-18-21)13-8-20-15-26(31)24(27(32)16-20)11-7-19-6-10-23-22(14-19)9-12-25(30)29(23)33/h2-3,6,9-10,12,14-18H,4-5,8,13H2,1H3/b3-2+.

What are the key properties of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine?

2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine has a molecular weight of 474.50 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine is sourced from PubChem (CID 139858547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).