2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine

C25H19FN2O — CID 139858572

IUPAC2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine
SMILESCOc1cnc(CCc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)nc1
InChIInChI=1S/C25H19FN2O/c1-29-24-16-27-25(28-17-24)13-9-19-4-2-18(3-5-19)6-7-20-8-10-22-15-23(26)12-11-21(22)14-20/h2-5,8,10-12,14-17H,9,13H2,1H3
InChIKeyXQKKJAGUTMQOHW-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.96
Rot. Bonds4

About 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine

2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine (PubChem CID 139858572) has the molecular formula C25H19FN2O and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine.

Molecular Properties

Compound Name2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine
PubChem CID139858572
Molecular FormulaC25H19FN2O
Molecular Weight382.44 g/mol
Exact Mass382.15
IUPAC Name2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine
SMILESCOc1cnc(CCc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)nc1
InChIInChI=1S/C25H19FN2O/c1-29-24-16-27-25(28-17-24)13-9-19-4-2-18(3-5-19)6-7-20-8-10-22-15-23(26)12-11-21(22)14-20/h2-5,8,10-12,14-17H,9,13H2,1H3
InChIKeyXQKKJAGUTMQOHW-UHFFFAOYSA-N
XLogP4.96
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
CID 139858889
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine
CID 139858546
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine
CID 139859286
5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine
CID 139857399
2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857816
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856656
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857229
5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858298
2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine
CID 139858790
2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentylpyridine
CID 139857066

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine?
The IUPAC name of 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine (CID 139858572) is 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine.
What is the SMILES notation for 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine?
The canonical SMILES for 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine is COc1cnc(CCc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)nc1.
What is the InChIKey of 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine?
The InChIKey is XQKKJAGUTMQOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O/c1-29-24-16-27-25(28-17-24)13-9-19-4-2-18(3-5-19)6-7-20-8-10-22-15-23(26)12-11-21(22)14-20/h2-5,8,10-12,14-17H,9,13H2,1H3.
What are the key properties of 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine?
2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine has a molecular weight of 382.44 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine is sourced from PubChem (CID 139858572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).