4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C11H18BN3O2 — CID 44784903

IUPAC4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)nc(N)n1
InChIInChI=1S/C11H18BN3O2/c1-7-6-8(15-9(13)14-7)12-16-10(2,3)11(4,5)17-12/h6H,1-5H3,(H2,13,14,15)
InChIKeyWWNNIKQJPMBRJH-UHFFFAOYSA-N
MW235.10 g/mol
LogP0.67
Rot. Bonds1

About 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 44784903) has the molecular formula C11H18BN3O2 and a molecular weight of 235.10 g/mol. Its IUPAC name is 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID44784903
Molecular FormulaC11H18BN3O2
Molecular Weight235.10 g/mol
Exact Mass235.15
IUPAC Name4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)nc(N)n1
InChIInChI=1S/C11H18BN3O2/c1-7-6-8(15-9(13)14-7)12-16-10(2,3)11(4,5)17-12/h6H,1-5H3,(H2,13,14,15)
InChIKeyWWNNIKQJPMBRJH-UHFFFAOYSA-N
XLogP0.67
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 50.67
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-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 44784903) is 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is Cc1cc(B2OC(C)(C)C(C)(C)O2)nc(N)n1.
What is the InChIKey of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is WWNNIKQJPMBRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BN3O2/c1-7-6-8(15-9(13)14-7)12-16-10(2,3)11(4,5)17-12/h6H,1-5H3,(H2,13,14,15).
What are the key properties of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
4-methyl-6-(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 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 44784903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).