4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C11H17BFN3O2 — CID 70905850

IUPAC4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(N)nc2CF)OC1(C)C
InChIInChI=1S/C11H17BFN3O2/c1-10(2)11(3,4)18-12(17-10)7-6-15-9(14)16-8(7)5-13/h6H,5H2,1-4H3,(H2,14,15,16)
InChIKeyZJYUCTPWDMSVQI-UHFFFAOYSA-N
MW253.09 g/mol
LogP0.83
Rot. Bonds2

About 4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 70905850) has the molecular formula C11H17BFN3O2 and a molecular weight of 253.09 g/mol. Its IUPAC name is 4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID70905850
Molecular FormulaC11H17BFN3O2
Molecular Weight253.09 g/mol
Exact Mass253.14
IUPAC Name4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(N)nc2CF)OC1(C)C
InChIInChI=1S/C11H17BFN3O2/c1-10(2)11(3,4)18-12(17-10)7-6-15-9(14)16-8(7)5-13/h6H,5H2,1-4H3,(H2,14,15,16)
InChIKeyZJYUCTPWDMSVQI-UHFFFAOYSA-N
XLogP0.83
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 50.83
H-Bond Donors ≤ 51
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-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 70905850) is 4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CC1(C)OB(c2cnc(N)nc2CF)OC1(C)C.
What is the InChIKey of 4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is ZJYUCTPWDMSVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BFN3O2/c1-10(2)11(3,4)18-12(17-10)7-6-15-9(14)16-8(7)5-13/h6H,5H2,1-4H3,(H2,14,15,16).
What are the key properties of 4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 253.09 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 70905850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).