N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide

C14H21BF2N4O2 — CID 164754572

IUPACN'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ncc(B2OC(C)(C)C(C)(C)O2)c(C(F)F)n1
InChIInChI=1S/C14H21BF2N4O2/c1-13(2)14(3,4)23-15(22-13)9-7-18-12(19-8-21(5)6)20-10(9)11(16)17/h7-8,11H,1-6H3/b19-8+
InChIKeyMWYGGNJYCIYIBQ-UFWORHAWSA-N
MW326.16 g/mol
LogP1.93
Rot. Bonds4

About N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide

N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 164754572) has the molecular formula C14H21BF2N4O2 and a molecular weight of 326.16 g/mol. Its IUPAC name is N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID164754572
Molecular FormulaC14H21BF2N4O2
Molecular Weight326.16 g/mol
Exact Mass326.17
IUPAC NameN'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ncc(B2OC(C)(C)C(C)(C)O2)c(C(F)F)n1
InChIInChI=1S/C14H21BF2N4O2/c1-13(2)14(3,4)23-15(22-13)9-7-18-12(19-8-21(5)6)20-10(9)11(16)17/h7-8,11H,1-6H3/b19-8+
InChIKeyMWYGGNJYCIYIBQ-UFWORHAWSA-N
XLogP1.93
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide (CID 164754572) is N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1ncc(B2OC(C)(C)C(C)(C)O2)c(C(F)F)n1.
What is the InChIKey of N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is MWYGGNJYCIYIBQ-UFWORHAWSA-N. The full InChI is InChI=1S/C14H21BF2N4O2/c1-13(2)14(3,4)23-15(22-13)9-7-18-12(19-8-21(5)6)20-10(9)11(16)17/h7-8,11H,1-6H3/b19-8+.
What are the key properties of N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide?
N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 326.16 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 164754572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).