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

C28H22F4N2O — CID 139859167

IUPAC2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine
SMILESCOCCCc1cnc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C28H22F4N2O/c1-35-12-2-3-20-16-33-26(34-17-20)11-7-19-5-9-21(24(29)14-19)8-4-18-6-10-23-22(13-18)15-25(30)28(32)27(23)31/h5-6,9-10,13-17H,2-3,7,11-12H2,1H3
InChIKeyPXTJVTRKYMSISU-UHFFFAOYSA-N
MW478.49 g/mol
LogP5.95
Rot. Bonds7

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

2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine (PubChem CID 139859167) has the molecular formula C28H22F4N2O and a molecular weight of 478.49 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine
PubChem CID139859167
Molecular FormulaC28H22F4N2O
Molecular Weight478.49 g/mol
Exact Mass478.17
IUPAC Name2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine
SMILESCOCCCc1cnc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C28H22F4N2O/c1-35-12-2-3-20-16-33-26(34-17-20)11-7-19-5-9-21(24(29)14-19)8-4-18-6-10-23-22(13-18)15-25(30)28(32)27(23)31/h5-6,9-10,13-17H,2-3,7,11-12H2,1H3
InChIKeyPXTJVTRKYMSISU-UHFFFAOYSA-N
XLogP5.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine?
The IUPAC name of 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine (CID 139859167) is 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine.
What is the SMILES notation for 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine?
The canonical SMILES for 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine is COCCCc1cnc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1.
What is the InChIKey of 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine?
The InChIKey is PXTJVTRKYMSISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O/c1-35-12-2-3-20-16-33-26(34-17-20)11-7-19-5-9-21(24(29)14-19)8-4-18-6-10-23-22(13-18)15-25(30)28(32)27(23)31/h5-6,9-10,13-17H,2-3,7,11-12H2,1H3.
What are the key properties of 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine?
2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine has a molecular weight of 478.49 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine is sourced from PubChem (CID 139859167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).