4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine

C21H20BF2N3O2 — CID 140838754

IUPAC4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(F)cc(F)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C21H20BF2N3O2/c1-20(2)21(3,4)29-22(28-20)15-8-5-13(6-9-15)16-10-7-14(12-25-16)19-26-17(23)11-18(24)27-19/h5-12H,1-4H3
InChIKeyYIOCHJAEAZKRMP-UHFFFAOYSA-N
MW395.22 g/mol
LogP3.78
Rot. Bonds3

About 4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine

4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine (PubChem CID 140838754) has the molecular formula C21H20BF2N3O2 and a molecular weight of 395.22 g/mol. Its IUPAC name is 4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine
PubChem CID140838754
Molecular FormulaC21H20BF2N3O2
Molecular Weight395.22 g/mol
Exact Mass395.16
IUPAC Name4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(F)cc(F)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C21H20BF2N3O2/c1-20(2)21(3,4)29-22(28-20)15-8-5-13(6-9-15)16-10-7-14(12-25-16)19-26-17(23)11-18(24)27-19/h5-12H,1-4H3
InChIKeyYIOCHJAEAZKRMP-UHFFFAOYSA-N
XLogP3.78
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine?
The IUPAC name of 4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine (CID 140838754) is 4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine.
What is the SMILES notation for 4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine?
The canonical SMILES for 4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine is CC1(C)OB(c2ccc(-c3ccc(-c4nc(F)cc(F)n4)cn3)cc2)OC1(C)C.
What is the InChIKey of 4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine?
The InChIKey is YIOCHJAEAZKRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BF2N3O2/c1-20(2)21(3,4)29-22(28-20)15-8-5-13(6-9-15)16-10-7-14(12-25-16)19-26-17(23)11-18(24)27-19/h5-12H,1-4H3.
What are the key properties of 4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine?
4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine has a molecular weight of 395.22 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyrimidine is sourced from PubChem (CID 140838754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).