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

C28H21F3N2 — CID 139857399

IUPAC5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine
SMILESC=CCCc1cnc(CCc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1
InChIInChI=1S/C28H21F3N2/c1-2-3-4-21-17-32-28(33-18-21)12-7-20-14-26(30)25(27(31)15-20)11-6-19-5-8-23-16-24(29)10-9-22(23)13-19/h2,5,8-10,13-18H,1,3-4,7,12H2
InChIKeyPDIMPCGGJCLYDV-UHFFFAOYSA-N
MW442.48 g/mol
LogP6.35
Rot. Bonds6

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

5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine (PubChem CID 139857399) has the molecular formula C28H21F3N2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine.

Molecular Properties

Compound Name5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine
PubChem CID139857399
Molecular FormulaC28H21F3N2
Molecular Weight442.48 g/mol
Exact Mass442.17
IUPAC Name5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine
SMILESC=CCCc1cnc(CCc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1
InChIInChI=1S/C28H21F3N2/c1-2-3-4-21-17-32-28(33-18-21)12-7-20-14-26(30)25(27(31)15-20)11-6-19-5-8-23-16-24(29)10-9-22(23)13-19/h2,5,8-10,13-18H,1,3-4,7,12H2
InChIKeyPDIMPCGGJCLYDV-UHFFFAOYSA-N
XLogP6.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine?
The IUPAC name of 5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine (CID 139857399) is 5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine.
What is the SMILES notation for 5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine?
The canonical SMILES for 5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine is C=CCCc1cnc(CCc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1.
What is the InChIKey of 5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine?
The InChIKey is PDIMPCGGJCLYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2/c1-2-3-4-21-17-32-28(33-18-21)12-7-20-14-26(30)25(27(31)15-20)11-6-19-5-8-23-16-24(29)10-9-22(23)13-19/h2,5,8-10,13-18H,1,3-4,7,12H2.
What are the key properties of 5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine?
5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine has a molecular weight of 442.48 g/mol, XLogP of 6.35, 6 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-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine is sourced from PubChem (CID 139857399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).