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

C12H17BF3N3O2 — CID 163912622

IUPACN-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCNc1ncc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)n1
InChIInChI=1S/C12H17BF3N3O2/c1-10(2)11(3,4)21-13(20-10)7-6-18-9(17-5)19-8(7)12(14,15)16/h6H,1-5H3,(H,17,18,19)
InChIKeyQTMBNRAMBNCQOK-UHFFFAOYSA-N
MW303.09 g/mol
LogP1.84
Rot. Bonds2

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

N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163912622) has the molecular formula C12H17BF3N3O2 and a molecular weight of 303.09 g/mol. Its IUPAC name is N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163912622
Molecular FormulaC12H17BF3N3O2
Molecular Weight303.09 g/mol
Exact Mass303.14
IUPAC NameN-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCNc1ncc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)n1
InChIInChI=1S/C12H17BF3N3O2/c1-10(2)11(3,4)21-13(20-10)7-6-18-9(17-5)19-8(7)12(14,15)16/h6H,1-5H3,(H,17,18,19)
InChIKeyQTMBNRAMBNCQOK-UHFFFAOYSA-N
XLogP1.84
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.09
LogP ≤ 51.84
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)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 163912622) is N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine is CNc1ncc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)n1.
What is the InChIKey of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is QTMBNRAMBNCQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF3N3O2/c1-10(2)11(3,4)21-13(20-10)7-6-18-9(17-5)19-8(7)12(14,15)16/h6H,1-5H3,(H,17,18,19).
What are the key properties of N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 303.09 g/mol, XLogP of 1.84, 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)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163912622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).