2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine

C25H18F2N2 — CID 139859286

IUPAC2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine
SMILESCc1cnc(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)nc1
InChIInChI=1S/C25H18F2N2/c1-17-15-28-24(29-16-17)13-9-19-4-2-18(3-5-19)6-7-20-8-11-22-21(14-20)10-12-23(26)25(22)27/h2-5,8,10-12,14-16H,9,13H2,1H3
InChIKeyVADGURFJBQFKDD-UHFFFAOYSA-N
MW384.43 g/mol
LogP5.40
Rot. Bonds3

About 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine

2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine (PubChem CID 139859286) has the molecular formula C25H18F2N2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine
PubChem CID139859286
Molecular FormulaC25H18F2N2
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Name2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine
SMILESCc1cnc(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)nc1
InChIInChI=1S/C25H18F2N2/c1-17-15-28-24(29-16-17)13-9-19-4-2-18(3-5-19)6-7-20-8-11-22-21(14-20)10-12-23(26)25(22)27/h2-5,8,10-12,14-16H,9,13H2,1H3
InChIKeyVADGURFJBQFKDD-UHFFFAOYSA-N
XLogP5.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyridine
CID 139858206
1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139857984
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139858547
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine
CID 139857708
2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine
CID 139858572
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
CID 139876364
6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139856788
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)pyridine
CID 139859162
6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139858376
6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858190
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine?
The IUPAC name of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine (CID 139859286) is 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine.
What is the SMILES notation for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine?
The canonical SMILES for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine is Cc1cnc(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)nc1.
What is the InChIKey of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine?
The InChIKey is VADGURFJBQFKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2/c1-17-15-28-24(29-16-17)13-9-19-4-2-18(3-5-19)6-7-20-8-11-22-21(14-20)10-12-23(26)25(22)27/h2-5,8,10-12,14-16H,9,13H2,1H3.
What are the key properties of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine?
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine has a molecular weight of 384.43 g/mol, XLogP of 5.40, 3 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]phenyl]ethyl]-5-methylpyrimidine is sourced from PubChem (CID 139859286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).