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

C24H17FN2 — CID 139858298

IUPAC5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
SMILESCCc1cnc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)nc1
InChIInChI=1S/C24H17FN2/c1-2-17-15-26-24(27-16-17)20-8-5-18(6-9-20)3-4-19-7-10-22-14-23(25)12-11-21(22)13-19/h5-16H,2H2,1H3
InChIKeyHIHPWBWAKMMUDB-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.40
Rot. Bonds2

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

5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine (PubChem CID 139858298) has the molecular formula C24H17FN2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
PubChem CID139858298
Molecular FormulaC24H17FN2
Molecular Weight352.41 g/mol
Exact Mass352.14
IUPAC Name5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
SMILESCCc1cnc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)nc1
InChIInChI=1S/C24H17FN2/c1-2-17-15-26-24(27-16-17)20-8-5-18(6-9-20)3-4-19-7-10-22-14-23(25)12-11-21(22)13-19/h5-16H,2H2,1H3
InChIKeyHIHPWBWAKMMUDB-UHFFFAOYSA-N
XLogP5.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
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

5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858362
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897
2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentylpyridine
CID 139857066
5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139856657
5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139856840
5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine
CID 139859259
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954
2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
CID 139858889
2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine
CID 139858572
5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139859560
5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858771

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine (CID 139858298) is 5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine is CCc1cnc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)nc1.
What is the InChIKey of 5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The InChIKey is HIHPWBWAKMMUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2/c1-2-17-15-26-24(27-16-17)20-8-5-18(6-9-20)3-4-19-7-10-22-14-23(25)12-11-21(22)13-19/h5-16H,2H2,1H3.
What are the key properties of 5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine has a molecular weight of 352.41 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine is sourced from PubChem (CID 139858298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).