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

C12H20BN3O2 — CID 90234004

IUPAC4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCCc1nc(N)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H20BN3O2/c1-6-9-8(7-15-10(14)16-9)13-17-11(2,3)12(4,5)18-13/h7H,6H2,1-5H3,(H2,14,15,16)
InChIKeyRXEYFUGOFSMZDE-UHFFFAOYSA-N
MW249.12 g/mol
LogP0.92
Rot. Bonds2

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

4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 90234004) has the molecular formula C12H20BN3O2 and a molecular weight of 249.12 g/mol. Its IUPAC name is 4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID90234004
Molecular FormulaC12H20BN3O2
Molecular Weight249.12 g/mol
Exact Mass249.16
IUPAC Name4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCCc1nc(N)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H20BN3O2/c1-6-9-8(7-15-10(14)16-9)13-17-11(2,3)12(4,5)18-13/h7H,6H2,1-5H3,(H2,14,15,16)
InChIKeyRXEYFUGOFSMZDE-UHFFFAOYSA-N
XLogP0.92
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 90234004) is 4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CCc1nc(N)ncc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is RXEYFUGOFSMZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BN3O2/c1-6-9-8(7-15-10(14)16-9)13-17-11(2,3)12(4,5)18-13/h7H,6H2,1-5H3,(H2,14,15,16).
What are the key properties of 4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 249.12 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 90234004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).