2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine

C27H19F3N2 — CID 139858561

IUPAC2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
SMILESC/C=C/CCc1cnc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C27H19F3N2/c1-2-3-4-5-19-16-31-27(32-17-19)22-11-10-20(24(28)14-22)8-6-18-7-9-21-13-25(29)26(30)15-23(21)12-18/h2-3,7,9-17H,4-5H2,1H3/b3-2+
InChIKeyUCVSZXGIGNQEEA-NSCUHMNNSA-N
MW428.46 g/mol
LogP6.62
Rot. Bonds4

About 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine

2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine (PubChem CID 139858561) has the molecular formula C27H19F3N2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine.

Molecular Properties

Compound Name2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
PubChem CID139858561
Molecular FormulaC27H19F3N2
Molecular Weight428.46 g/mol
Exact Mass428.15
IUPAC Name2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
SMILESC/C=C/CCc1cnc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C27H19F3N2/c1-2-3-4-5-19-16-31-27(32-17-19)22-11-10-20(24(28)14-22)8-6-18-7-9-21-13-25(29)26(30)15-23(21)12-18/h2-3,7,9-17H,4-5H2,1H3/b3-2+
InChIKeyUCVSZXGIGNQEEA-NSCUHMNNSA-N
XLogP6.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 56.62
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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Related Compounds

5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139856840
2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857042
5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858362
2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859178
2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858391
2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate
CID 54481168
6-[2-[4-(4-ethyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139846670
1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857279
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139858013
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139858547

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine?
The IUPAC name of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine (CID 139858561) is 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine.
What is the SMILES notation for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine?
The canonical SMILES for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine is C/C=C/CCc1cnc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine?
The InChIKey is UCVSZXGIGNQEEA-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H19F3N2/c1-2-3-4-5-19-16-31-27(32-17-19)22-11-10-20(24(28)14-22)8-6-18-7-9-21-13-25(29)26(30)15-23(21)12-18/h2-3,7,9-17H,4-5H2,1H3/b3-2+.
What are the key properties of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine?
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine has a molecular weight of 428.46 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine is sourced from PubChem (CID 139858561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).