4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

C12H17BF2N2O2 — CID 155641300

IUPAC4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)c(C(F)F)n1
InChIInChI=1S/C12H17BF2N2O2/c1-7-16-6-8(9(17-7)10(14)15)13-18-11(2,3)12(4,5)19-13/h6,10H,1-5H3
InChIKeyGZQFMZUCBRSDFJ-UHFFFAOYSA-N
MW270.09 g/mol
LogP2.02
Rot. Bonds2

About 4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (PubChem CID 155641300) has the molecular formula C12H17BF2N2O2 and a molecular weight of 270.09 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

Molecular Properties

Compound Name4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
PubChem CID155641300
Molecular FormulaC12H17BF2N2O2
Molecular Weight270.09 g/mol
Exact Mass270.14
IUPAC Name4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)c(C(F)F)n1
InChIInChI=1S/C12H17BF2N2O2/c1-7-16-6-8(9(17-7)10(14)15)13-18-11(2,3)12(4,5)19-13/h6,10H,1-5H3
InChIKeyGZQFMZUCBRSDFJ-UHFFFAOYSA-N
XLogP2.02
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The IUPAC name of 4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (CID 155641300) is 4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.
What is the SMILES notation for 4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The canonical SMILES for 4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is Cc1ncc(B2OC(C)(C)C(C)(C)O2)c(C(F)F)n1.
What is the InChIKey of 4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The InChIKey is GZQFMZUCBRSDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF2N2O2/c1-7-16-6-8(9(17-7)10(14)15)13-18-11(2,3)12(4,5)19-13/h6,10H,1-5H3.
What are the key properties of 4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine has a molecular weight of 270.09 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is sourced from PubChem (CID 155641300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).