3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C29H25BFN3O2 — CID 142555277

IUPAC3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(C#N)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2F)OC1(C)C
InChIInChI=1S/C29H25BFN3O2/c1-28(2)29(3,4)36-30(35-28)23-16-19(18-32)15-22(26(23)31)27-33-24(20-11-7-5-8-12-20)17-25(34-27)21-13-9-6-10-14-21/h5-17H,1-4H3
InChIKeyBDSMILAWSNPFRY-UHFFFAOYSA-N
MW477.35 g/mol
LogP5.79
Rot. Bonds4

About 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 142555277) has the molecular formula C29H25BFN3O2 and a molecular weight of 477.35 g/mol. Its IUPAC name is 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID142555277
Molecular FormulaC29H25BFN3O2
Molecular Weight477.35 g/mol
Exact Mass477.20
IUPAC Name3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(C#N)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2F)OC1(C)C
InChIInChI=1S/C29H25BFN3O2/c1-28(2)29(3,4)36-30(35-28)23-16-19(18-32)15-22(26(23)31)27-33-24(20-11-7-5-8-12-20)17-25(34-27)21-13-9-6-10-14-21/h5-17H,1-4H3
InChIKeyBDSMILAWSNPFRY-UHFFFAOYSA-N
XLogP5.79
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 55.79
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 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 142555277) is 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2cc(C#N)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2F)OC1(C)C.
What is the InChIKey of 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is BDSMILAWSNPFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BFN3O2/c1-28(2)29(3,4)36-30(35-28)23-16-19(18-32)15-22(26(23)31)27-33-24(20-11-7-5-8-12-20)17-25(34-27)21-13-9-6-10-14-21/h5-17H,1-4H3.
What are the key properties of 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 477.35 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 142555277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).