2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine

C28H24F2N2O — CID 139858546

IUPAC2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine
SMILESCOCCCc1cnc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)nc1
InChIInChI=1S/C28H24F2N2O/c1-33-14-2-3-23-18-31-28(32-19-23)13-11-21-6-4-20(5-7-21)8-9-22-10-12-24-16-26(29)27(30)17-25(24)15-22/h4-7,10,12,15-19H,2-3,11,13-14H2,1H3
InChIKeyZECWGEVJMRUMNZ-UHFFFAOYSA-N
MW442.51 g/mol
LogP5.67
Rot. Bonds7

About 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine

2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine (PubChem CID 139858546) has the molecular formula C28H24F2N2O and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine.

Molecular Properties

Compound Name2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine
PubChem CID139858546
Molecular FormulaC28H24F2N2O
Molecular Weight442.51 g/mol
Exact Mass442.19
IUPAC Name2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine
SMILESCOCCCc1cnc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)nc1
InChIInChI=1S/C28H24F2N2O/c1-33-14-2-3-23-18-31-28(32-19-23)13-11-21-6-4-20(5-7-21)8-9-22-10-12-24-16-26(29)27(30)17-25(24)15-22/h4-7,10,12,15-19H,2-3,11,13-14H2,1H3
InChIKeyZECWGEVJMRUMNZ-UHFFFAOYSA-N
XLogP5.67
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.67
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

2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine
CID 139858515
2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
CID 139858889
6-[2-[2,6-difluoro-4-[2-[4-(3-methoxypropyl)phenyl]ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857638
6-[2-[4-[2-[2,6-difluoro-4-(3-methoxypropyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857924
5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139858373
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
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139858376
4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874349
2,3-difluoro-6-[2-[2-fluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858699
2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139857443

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine?
The IUPAC name of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine (CID 139858546) is 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine.
What is the SMILES notation for 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine?
The canonical SMILES for 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine is COCCCc1cnc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)nc1.
What is the InChIKey of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine?
The InChIKey is ZECWGEVJMRUMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O/c1-33-14-2-3-23-18-31-28(32-19-23)13-11-21-6-4-20(5-7-21)8-9-22-10-12-24-16-26(29)27(30)17-25(24)15-22/h4-7,10,12,15-19H,2-3,11,13-14H2,1H3.
What are the key properties of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine?
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine has a molecular weight of 442.51 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine is sourced from PubChem (CID 139858546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).