oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate

C13H18BrN3O2 — CID 142532320

IUPACoxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate
SMILES[H]/N=C(\OCC1CCOCC1)c1ncc(Br)cc1NC
InChIInChI=1S/C13H18BrN3O2/c1-16-11-6-10(14)7-17-12(11)13(15)19-8-9-2-4-18-5-3-9/h6-7,9,15-16H,2-5,8H2,1H3/b15-13-
InChIKeyKCJAOCAZPMRLJF-SQFISAMPSA-N
MW328.21 g/mol
LogP2.65
Rot. Bonds4

About oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate

oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate (PubChem CID 142532320) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate
PubChem CID142532320
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Nameoxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate
SMILES[H]/N=C(\OCC1CCOCC1)c1ncc(Br)cc1NC
InChIInChI=1S/C13H18BrN3O2/c1-16-11-6-10(14)7-17-12(11)13(15)19-8-9-2-4-18-5-3-9/h6-7,9,15-16H,2-5,8H2,1H3/b15-13-
InChIKeyKCJAOCAZPMRLJF-SQFISAMPSA-N
XLogP2.65
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate?
The IUPAC name of oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate (CID 142532320) is oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate.
What is the SMILES notation for oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate?
The canonical SMILES for oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate is [H]/N=C(\OCC1CCOCC1)c1ncc(Br)cc1NC.
What is the InChIKey of oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate?
The InChIKey is KCJAOCAZPMRLJF-SQFISAMPSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-16-11-6-10(14)7-17-12(11)13(15)19-8-9-2-4-18-5-3-9/h6-7,9,15-16H,2-5,8H2,1H3/b15-13-.
What are the key properties of oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate?
oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate has a molecular weight of 328.21 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate is sourced from PubChem (CID 142532320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).