N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide

C13H19BN4O2 — CID 154623420

IUPACN-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide
SMILES[H]/N=C/N(/C=N/[H])c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H19BN4O2/c1-12(2)13(3,4)20-14(19-12)10-5-11(7-17-6-10)18(8-15)9-16/h5-9,15-16H,1-4H3/b15-8+,16-9+
InChIKeyVIYVIMIEGVMRLD-BVXMOGEKSA-N
MW274.13 g/mol
LogP1.40
Rot. Bonds4

About N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide

N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide (PubChem CID 154623420) has the molecular formula C13H19BN4O2 and a molecular weight of 274.13 g/mol. Its IUPAC name is N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide.

Molecular Properties

Compound NameN-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide
PubChem CID154623420
Molecular FormulaC13H19BN4O2
Molecular Weight274.13 g/mol
Exact Mass274.16
IUPAC NameN-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide
SMILES[H]/N=C/N(/C=N/[H])c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H19BN4O2/c1-12(2)13(3,4)20-14(19-12)10-5-11(7-17-6-10)18(8-15)9-16/h5-9,15-16H,1-4H3/b15-8+,16-9+
InChIKeyVIYVIMIEGVMRLD-BVXMOGEKSA-N
XLogP1.40
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 51.40
H-Bond Donors ≤ 52
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'}

Analyze N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide with MolForge

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Related Compounds

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2734656
Pyridine-2-boronic acid, pinacol ester
CID 11241171
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinamine
CID 43811068
2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 43811066
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2,3-diamine
CID 46738008
N-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]acetamide
CID 57415705
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 59613006
N-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)propionamide
CID 68941072
2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-4-amine
CID 129946584
6-Chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 72220353
6-(Aminomethyl)pyridine-3-boronic acid pinacol ester dihydrochloride
CID 127258909
(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-YL)pyridin-2-YL)methanamine
CID 54775464

Frequently Asked Questions

What is the IUPAC name of N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide?
The IUPAC name of N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide (CID 154623420) is N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide.
What is the SMILES notation for N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide?
The canonical SMILES for N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide is [H]/N=C/N(/C=N/[H])c1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide?
The InChIKey is VIYVIMIEGVMRLD-BVXMOGEKSA-N. The full InChI is InChI=1S/C13H19BN4O2/c1-12(2)13(3,4)20-14(19-12)10-5-11(7-17-6-10)18(8-15)9-16/h5-9,15-16H,1-4H3/b15-8+,16-9+.
What are the key properties of N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide?
N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide has a molecular weight of 274.13 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide is sourced from PubChem (CID 154623420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).