4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine

C13H13BrN5O+ — CID 123794922

IUPAC4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine
SMILESCCOn1cc2ccc(Br)cc2[n+]1-c1ccnc(N)n1
InChIInChI=1S/C13H13BrN5O/c1-2-20-18-8-9-3-4-10(14)7-11(9)19(18)12-5-6-16-13(15)17-12/h3-8H,2H2,1H3,(H2,15,16,17)/q+1
InChIKeyIGEKURUFOMDGRB-UHFFFAOYSA-N
MW335.19 g/mol
LogP1.50
Rot. Bonds3

About 4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine

4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine (PubChem CID 123794922) has the molecular formula C13H13BrN5O+ and a molecular weight of 335.19 g/mol. Its IUPAC name is 4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine
PubChem CID123794922
Molecular FormulaC13H13BrN5O+
Molecular Weight335.19 g/mol
Exact Mass334.03
IUPAC Name4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine
SMILESCCOn1cc2ccc(Br)cc2[n+]1-c1ccnc(N)n1
InChIInChI=1S/C13H13BrN5O/c1-2-20-18-8-9-3-4-10(14)7-11(9)19(18)12-5-6-16-13(15)17-12/h3-8H,2H2,1H3,(H2,15,16,17)/q+1
InChIKeyIGEKURUFOMDGRB-UHFFFAOYSA-N
XLogP1.50
TPSA69.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine (CID 123794922) is 4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine is CCOn1cc2ccc(Br)cc2[n+]1-c1ccnc(N)n1.
What is the InChIKey of 4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine?
The InChIKey is IGEKURUFOMDGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN5O/c1-2-20-18-8-9-3-4-10(14)7-11(9)19(18)12-5-6-16-13(15)17-12/h3-8H,2H2,1H3,(H2,15,16,17)/q+1.
What are the key properties of 4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine?
4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine has a molecular weight of 335.19 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-ethoxyindazol-1-ium-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 123794922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).