5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one

C9H9BrN4O — CID 137000582

IUPAC5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one
SMILESC/N=C1\NC(=O)C(c2cncc(Br)c2)N1
InChIInChI=1S/C9H9BrN4O/c1-11-9-13-7(8(15)14-9)5-2-6(10)4-12-3-5/h2-4,7H,1H3,(H2,11,13,14,15)
InChIKeyDUWPDJSCCHXRJF-UHFFFAOYSA-N
MW269.10 g/mol
LogP0.59
Rot. Bonds1

About 5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one

5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one (PubChem CID 137000582) has the molecular formula C9H9BrN4O and a molecular weight of 269.10 g/mol. Its IUPAC name is 5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one.

Molecular Properties

Compound Name5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one
PubChem CID137000582
Molecular FormulaC9H9BrN4O
Molecular Weight269.10 g/mol
Exact Mass268.00
IUPAC Name5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one
SMILESC/N=C1\NC(=O)C(c2cncc(Br)c2)N1
InChIInChI=1S/C9H9BrN4O/c1-11-9-13-7(8(15)14-9)5-2-6(10)4-12-3-5/h2-4,7H,1H3,(H2,11,13,14,15)
InChIKeyDUWPDJSCCHXRJF-UHFFFAOYSA-N
XLogP0.59
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one?
The IUPAC name of 5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one (CID 137000582) is 5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one.
What is the SMILES notation for 5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one?
The canonical SMILES for 5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one is C/N=C1\NC(=O)C(c2cncc(Br)c2)N1.
What is the InChIKey of 5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one?
The InChIKey is DUWPDJSCCHXRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O/c1-11-9-13-7(8(15)14-9)5-2-6(10)4-12-3-5/h2-4,7H,1H3,(H2,11,13,14,15).
What are the key properties of 5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one?
5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one has a molecular weight of 269.10 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3-pyridinyl)-2-methyliminoimidazolidin-4-one is sourced from PubChem (CID 137000582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).