sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

C12H16BrN2NaO3 — CID 23691020

IUPACsodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESC=C(Br)CC1(C(C)CCC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C12H17BrN2O3.Na/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17;/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyPJXYUBAEEYRXTO-UHFFFAOYSA-M
MW339.17 g/mol
LogP-1.92
Rot. Bonds5

About sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (PubChem CID 23691020) has the molecular formula C12H16BrN2NaO3 and a molecular weight of 339.17 g/mol. Its IUPAC name is sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
PubChem CID23691020
Molecular FormulaC12H16BrN2NaO3
Molecular Weight339.17 g/mol
Exact Mass338.02
IUPAC Namesodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESC=C(Br)CC1(C(C)CCC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C12H17BrN2O3.Na/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17;/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyPJXYUBAEEYRXTO-UHFFFAOYSA-M
XLogP-1.92
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate 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 sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (CID 23691020) is sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is C=C(Br)CC1(C(C)CCC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The InChIKey is PJXYUBAEEYRXTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17BrN2O3.Na/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17;/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18);/q;+1/p-1.
What are the key properties of sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate has a molecular weight of 339.17 g/mol, XLogP of -1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-bromoprop-2-enyl)-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is sourced from PubChem (CID 23691020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).