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

C40H33BN8O2 — CID 140793753

IUPAC2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2cc(-c3cc(-c4cccnc4)nc(-c4ccccn4)n3)cc(-c3cc(-c4cccnc4)nc(-c4ccccn4)n3)c2)OC1(C)C
InChIInChI=1S/C40H33BN8O2/c1-39(2)40(3,4)51-41(50-39)30-20-28(35-22-33(26-11-9-15-42-24-26)46-37(48-35)31-13-5-7-17-44-31)19-29(21-30)36-23-34(27-12-10-16-43-25-27)47-38(49-36)32-14-6-8-18-45-32/h5-25H,1-4H3
InChIKeyXRNYZHLIRXOVMS-UHFFFAOYSA-N
MW668.57 g/mol
LogP7.15
Rot. Bonds7

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

2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 140793753) has the molecular formula C40H33BN8O2 and a molecular weight of 668.57 g/mol. Its IUPAC name is 2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID140793753
Molecular FormulaC40H33BN8O2
Molecular Weight668.57 g/mol
Exact Mass668.28
IUPAC Name2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2cc(-c3cc(-c4cccnc4)nc(-c4ccccn4)n3)cc(-c3cc(-c4cccnc4)nc(-c4ccccn4)n3)c2)OC1(C)C
InChIInChI=1S/C40H33BN8O2/c1-39(2)40(3,4)51-41(50-39)30-20-28(35-22-33(26-11-9-15-42-24-26)46-37(48-35)31-13-5-7-17-44-31)19-29(21-30)36-23-34(27-12-10-16-43-25-27)47-38(49-36)32-14-6-8-18-45-32/h5-25H,1-4H3
InChIKeyXRNYZHLIRXOVMS-UHFFFAOYSA-N
XLogP7.15
TPSA121.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.57
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 140793753) is 2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)OB(c2cc(-c3cc(-c4cccnc4)nc(-c4ccccn4)n3)cc(-c3cc(-c4cccnc4)nc(-c4ccccn4)n3)c2)OC1(C)C.
What is the InChIKey of 2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is XRNYZHLIRXOVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33BN8O2/c1-39(2)40(3,4)51-41(50-39)30-20-28(35-22-33(26-11-9-15-42-24-26)46-37(48-35)31-13-5-7-17-44-31)19-29(21-30)36-23-34(27-12-10-16-43-25-27)47-38(49-36)32-14-6-8-18-45-32/h5-25H,1-4H3.
What are the key properties of 2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 668.57 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-4-pyridin-3-yl-6-[3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 140793753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).