5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine

C26H17F3N2 — CID 139858771

IUPAC5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
SMILESC=CCCc1cnc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)nc1
InChIInChI=1S/C26H17F3N2/c1-2-3-4-19-15-30-26(31-16-19)20-10-7-17(8-11-20)5-6-18-9-12-22-21(13-18)14-23(27)25(29)24(22)28/h2,7-16H,1,3-4H2
InChIKeyIYGJLLPDSOIXAT-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.23
Rot. Bonds4

About 5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine

5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine (PubChem CID 139858771) has the molecular formula C26H17F3N2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
PubChem CID139858771
Molecular FormulaC26H17F3N2
Molecular Weight414.43 g/mol
Exact Mass414.13
IUPAC Name5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
SMILESC=CCCc1cnc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)nc1
InChIInChI=1S/C26H17F3N2/c1-2-3-4-19-15-30-26(31-16-19)20-10-7-17(8-11-20)5-6-18-9-12-22-21(13-18)14-23(27)25(29)24(22)28/h2,7-16H,1,3-4H2
InChIKeyIYGJLLPDSOIXAT-UHFFFAOYSA-N
XLogP6.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139859560
1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857279
5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139856840
1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857257
6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene
CID 139854188
5-but-3-enyl-2-(4-fluorophenyl)pyrimidine
CID 19899870
5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine
CID 139857993
5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine
CID 19380417
2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139875904
5-but-3-enyl-2-(4-chlorophenyl)pyrimidine
CID 19380445
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
CID 139876900

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The IUPAC name of 5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine (CID 139858771) is 5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine.
What is the SMILES notation for 5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The canonical SMILES for 5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine is C=CCCc1cnc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)nc1.
What is the InChIKey of 5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The InChIKey is IYGJLLPDSOIXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2/c1-2-3-4-19-15-30-26(31-16-19)20-10-7-17(8-11-20)5-6-18-9-12-22-21(13-18)14-23(27)25(29)24(22)28/h2,7-16H,1,3-4H2.
What are the key properties of 5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine has a molecular weight of 414.43 g/mol, XLogP of 6.23, 4 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-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine is sourced from PubChem (CID 139858771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).