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

C11H18BN3O2 — CID 46739641

IUPACN-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCNc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C11H18BN3O2/c1-10(2)11(3,4)17-12(16-10)8-6-14-9(13-5)15-7-8/h6-7H,1-5H3,(H,13,14,15)
InChIKeyQDOXNCAIXITTKA-UHFFFAOYSA-N
MW235.10 g/mol
LogP0.82
Rot. Bonds2

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

N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 46739641) has the molecular formula C11H18BN3O2 and a molecular weight of 235.10 g/mol. Its IUPAC name is N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID46739641
Molecular FormulaC11H18BN3O2
Molecular Weight235.10 g/mol
Exact Mass235.15
IUPAC NameN-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCNc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C11H18BN3O2/c1-10(2)11(3,4)17-12(16-10)8-6-14-9(13-5)15-7-8/h6-7H,1-5H3,(H,13,14,15)
InChIKeyQDOXNCAIXITTKA-UHFFFAOYSA-N
XLogP0.82
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 50.82
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 N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 46739641) is N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CNc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is QDOXNCAIXITTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BN3O2/c1-10(2)11(3,4)17-12(16-10)8-6-14-9(13-5)15-7-8/h6-7H,1-5H3,(H,13,14,15).
What are the key properties of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 235.10 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 46739641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).