2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide

C13H20BrN3O2 — CID 11759296

IUPAC2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide
SMILESC=CC[N+](C)(CC=C)CCn1ccc(=O)[nH]c1=O.[Br-]
InChIInChI=1S/C13H19N3O2.BrH/c1-4-9-16(3,10-5-2)11-8-15-7-6-12(17)14-13(15)18;/h4-7H,1-2,8-11H2,3H3;1H
InChIKeyUAIYMFXHIKCWGX-UHFFFAOYSA-N
MW330.23 g/mol
LogP-2.64
Rot. Bonds7

About 2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide

2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide (PubChem CID 11759296) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide.

Molecular Properties

Compound Name2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide
PubChem CID11759296
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide
SMILESC=CC[N+](C)(CC=C)CCn1ccc(=O)[nH]c1=O.[Br-]
InChIInChI=1S/C13H19N3O2.BrH/c1-4-9-16(3,10-5-2)11-8-15-7-6-12(17)14-13(15)18;/h4-7H,1-2,8-11H2,3H3;1H
InChIKeyUAIYMFXHIKCWGX-UHFFFAOYSA-N
XLogP-2.64
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 5-2.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide?
The IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide (CID 11759296) is 2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide.
What is the SMILES notation for 2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide?
The canonical SMILES for 2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide is C=CC[N+](C)(CC=C)CCn1ccc(=O)[nH]c1=O.[Br-].
What is the InChIKey of 2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide?
The InChIKey is UAIYMFXHIKCWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.BrH/c1-4-9-16(3,10-5-2)11-8-15-7-6-12(17)14-13(15)18;/h4-7H,1-2,8-11H2,3H3;1H.
What are the key properties of 2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide?
2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide has a molecular weight of 330.23 g/mol, XLogP of -2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxopyrimidin-1-yl)ethyl-methyl-bis(prop-2-enyl)azanium bromide is sourced from PubChem (CID 11759296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).