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

C23H23BF3N3O2 — CID 140838501

IUPAC4-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc2)n1
InChIInChI=1S/C23H23BF3N3O2/c1-14-12-19(23(25,26)27)30-20(29-14)16-8-11-18(28-13-16)15-6-9-17(10-7-15)24-31-21(2,3)22(4,5)32-24/h6-13H,1-5H3
InChIKeyLQYDYVWPBPIXGQ-UHFFFAOYSA-N
MW441.26 g/mol
LogP4.83
Rot. Bonds3

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

4-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 140838501) has the molecular formula C23H23BF3N3O2 and a molecular weight of 441.26 g/mol. Its IUPAC name is 4-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine
PubChem CID140838501
Molecular FormulaC23H23BF3N3O2
Molecular Weight441.26 g/mol
Exact Mass441.18
IUPAC Name4-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc2)n1
InChIInChI=1S/C23H23BF3N3O2/c1-14-12-19(23(25,26)27)30-20(29-14)16-8-11-18(28-13-16)15-6-9-17(10-7-15)24-31-21(2,3)22(4,5)32-24/h6-13H,1-5H3
InChIKeyLQYDYVWPBPIXGQ-UHFFFAOYSA-N
XLogP4.83
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.26
LogP ≤ 54.83
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-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine (CID 140838501) is 4-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine is Cc1cc(C(F)(F)F)nc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc2)n1.
What is the InChIKey of 4-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is LQYDYVWPBPIXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BF3N3O2/c1-14-12-19(23(25,26)27)30-20(29-14)16-8-11-18(28-13-16)15-6-9-17(10-7-15)24-31-21(2,3)22(4,5)32-24/h6-13H,1-5H3.
What are the key properties of 4-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine?
4-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 441.26 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 140838501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).