5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine

C26H20F2N2O — CID 139856657

IUPAC5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
SMILESCCCCOc1cnc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)nc1
InChIInChI=1S/C26H20F2N2O/c1-2-3-12-31-23-16-29-26(30-17-23)20-9-6-18(7-10-20)4-5-19-8-11-21-14-24(27)25(28)15-22(21)13-19/h6-11,13-17H,2-3,12H2,1H3
InChIKeySEBYNEMJGYUNJW-UHFFFAOYSA-N
MW414.46 g/mol
LogP6.15
Rot. Bonds5

About 5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine

5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine (PubChem CID 139856657) has the molecular formula C26H20F2N2O and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
PubChem CID139856657
Molecular FormulaC26H20F2N2O
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Name5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
SMILESCCCCOc1cnc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)nc1
InChIInChI=1S/C26H20F2N2O/c1-2-3-12-31-23-16-29-26(30-17-23)20-9-6-18(7-10-20)4-5-19-8-11-21-14-24(27)25(28)15-22(21)13-19/h6-11,13-17H,2-3,12H2,1H3
InChIKeySEBYNEMJGYUNJW-UHFFFAOYSA-N
XLogP6.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine
CID 139859259
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858930
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
CID 139856895
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857935
5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858298
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The IUPAC name of 5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine (CID 139856657) is 5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine.
What is the SMILES notation for 5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The canonical SMILES for 5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine is CCCCOc1cnc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)nc1.
What is the InChIKey of 5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The InChIKey is SEBYNEMJGYUNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O/c1-2-3-12-31-23-16-29-26(30-17-23)20-9-6-18(7-10-20)4-5-19-8-11-21-14-24(27)25(28)15-22(21)13-19/h6-11,13-17H,2-3,12H2,1H3.
What are the key properties of 5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine has a molecular weight of 414.46 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine is sourced from PubChem (CID 139856657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).