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

C20H26BBrN8O2 — CID 158642631

IUPACN-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;N-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.[H]/N=C/N(/C=N/[H])c1cncc(Br)c1
InChIInChI=1S/C13H19BN4O2.C7H7BrN4/c1-12(2)13(3,4)20-14(19-12)10-5-11(7-17-6-10)18(8-15)9-16;8-6-1-7(3-11-2-6)12(4-9)5-10/h5-9,15-16H,1-4H3;1-5,9-10H/b15-8+,16-9+;9-4+,10-5+
InChIKeyIAOROXKVJZMISP-VHODMFGFSA-N
MW501.20 g/mol
LogP3.27
Rot. Bonds7

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

N-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide (PubChem CID 158642631) has the molecular formula C20H26BBrN8O2 and a molecular weight of 501.20 g/mol. Its IUPAC name is N-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide.

Molecular Properties

Compound NameN-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide
PubChem CID158642631
Molecular FormulaC20H26BBrN8O2
Molecular Weight501.20 g/mol
Exact Mass500.15
IUPAC NameN-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;N-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.[H]/N=C/N(/C=N/[H])c1cncc(Br)c1
InChIInChI=1S/C13H19BN4O2.C7H7BrN4/c1-12(2)13(3,4)20-14(19-12)10-5-11(7-17-6-10)18(8-15)9-16;8-6-1-7(3-11-2-6)12(4-9)5-10/h5-9,15-16H,1-4H3;1-5,9-10H/b15-8+,16-9+;9-4+,10-5+
InChIKeyIAOROXKVJZMISP-VHODMFGFSA-N
XLogP3.27
TPSA146.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.20
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

1-(5-Bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea
CID 158088841
1-Methyl-4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)pyridin-3-YL)piperazine
CID 53338756
tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate
CID 137433936
4-bromopyridin-2-amine;N-(dimethylaminosulfanyl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;ethane
CID 144889226
3-Bromopyridine;ethane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 145687467
N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide
CID 154623420
5-Bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 158065141
5-Bromopyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 159074433
1-[(5-Bromo-2-pyridinyl)methyl]-4-methylpiperazine;1-methyl-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine
CID 160228005
4-Bromo-2-methylpyridine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160551726
tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 161178049
3-Bromo-5-isocyanopyridine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161435756

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide?
The IUPAC name of N-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide (CID 158642631) is N-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;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-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide?
The canonical SMILES for N-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;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.[H]/N=C/N(/C=N/[H])c1cncc(Br)c1.
What is the InChIKey of N-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide?
The InChIKey is IAOROXKVJZMISP-VHODMFGFSA-N. The full InChI is InChI=1S/C13H19BN4O2.C7H7BrN4/c1-12(2)13(3,4)20-14(19-12)10-5-11(7-17-6-10)18(8-15)9-16;8-6-1-7(3-11-2-6)12(4-9)5-10/h5-9,15-16H,1-4H3;1-5,9-10H/b15-8+,16-9+;9-4+,10-5+.
What are the key properties of N-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide?
N-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide has a molecular weight of 501.20 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-pyridinyl)-N-methanimidoylmethanimidamide;N-methanimidoyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanimidamide is sourced from PubChem (CID 158642631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).