4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine

C36H23FN6 — CID 118521281

IUPAC4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine
SMILESFc1nc(-c2cc(-c3ccncc3)cc(-c3ccncc3)c2)cc(-c2cc(-c3ccncc3)cc(-c3ccncc3)c2)n1
InChIInChI=1S/C36H23FN6/c37-36-42-34(32-19-28(24-1-9-38-10-2-24)17-29(20-32)25-3-11-39-12-4-25)23-35(43-36)33-21-30(26-5-13-40-14-6-26)18-31(22-33)27-7-15-41-16-8-27/h1-23H
InChIKeyFXLGSNAJDBPSGC-UHFFFAOYSA-N
MW558.62 g/mol
LogP8.20
Rot. Bonds6

About 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine

4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine (PubChem CID 118521281) has the molecular formula C36H23FN6 and a molecular weight of 558.62 g/mol. Its IUPAC name is 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine.

Molecular Properties

Compound Name4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine
PubChem CID118521281
Molecular FormulaC36H23FN6
Molecular Weight558.62 g/mol
Exact Mass558.20
IUPAC Name4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine
SMILESFc1nc(-c2cc(-c3ccncc3)cc(-c3ccncc3)c2)cc(-c2cc(-c3ccncc3)cc(-c3ccncc3)c2)n1
InChIInChI=1S/C36H23FN6/c37-36-42-34(32-19-28(24-1-9-38-10-2-24)17-29(20-32)25-3-11-39-12-4-25)23-35(43-36)33-21-30(26-5-13-40-14-6-26)18-31(22-33)27-7-15-41-16-8-27/h1-23H
InChIKeyFXLGSNAJDBPSGC-UHFFFAOYSA-N
XLogP8.20
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine?
The IUPAC name of 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine (CID 118521281) is 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine.
What is the SMILES notation for 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine?
The canonical SMILES for 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine is Fc1nc(-c2cc(-c3ccncc3)cc(-c3ccncc3)c2)cc(-c2cc(-c3ccncc3)cc(-c3ccncc3)c2)n1.
What is the InChIKey of 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine?
The InChIKey is FXLGSNAJDBPSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23FN6/c37-36-42-34(32-19-28(24-1-9-38-10-2-24)17-29(20-32)25-3-11-39-12-4-25)23-35(43-36)33-21-30(26-5-13-40-14-6-26)18-31(22-33)27-7-15-41-16-8-27/h1-23H.
What are the key properties of 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine?
4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine has a molecular weight of 558.62 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine is sourced from PubChem (CID 118521281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).