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

C26H25BN4O2 — CID 140796907

IUPAC4,6-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4cccnc4)cc(-c4cccnc4)n3)cc2)OC1(C)C
InChIInChI=1S/C26H25BN4O2/c1-25(2)26(3,4)33-27(32-25)21-11-9-18(10-12-21)24-30-22(19-7-5-13-28-16-19)15-23(31-24)20-8-6-14-29-17-20/h5-17H,1-4H3
InChIKeyUQRMHUJXPYTMGL-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.57
Rot. Bonds4

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

4,6-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 140796907) has the molecular formula C26H25BN4O2 and a molecular weight of 436.32 g/mol. Its IUPAC name is 4,6-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4,6-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID140796907
Molecular FormulaC26H25BN4O2
Molecular Weight436.32 g/mol
Exact Mass436.21
IUPAC Name4,6-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4cccnc4)cc(-c4cccnc4)n3)cc2)OC1(C)C
InChIInChI=1S/C26H25BN4O2/c1-25(2)26(3,4)33-27(32-25)21-11-9-18(10-12-21)24-30-22(19-7-5-13-28-16-19)15-23(31-24)20-8-6-14-29-17-20/h5-17H,1-4H3
InChIKeyUQRMHUJXPYTMGL-UHFFFAOYSA-N
XLogP4.57
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 4,6-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 140796907) is 4,6-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 4,6-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 4,6-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)OB(c2ccc(-c3nc(-c4cccnc4)cc(-c4cccnc4)n3)cc2)OC1(C)C.
What is the InChIKey of 4,6-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is UQRMHUJXPYTMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BN4O2/c1-25(2)26(3,4)33-27(32-25)21-11-9-18(10-12-21)24-30-22(19-7-5-13-28-16-19)15-23(31-24)20-8-6-14-29-17-20/h5-17H,1-4H3.
What are the key properties of 4,6-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
4,6-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 436.32 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dipyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 140796907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).