sodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate

C8H11N2NaO3 — CID 118541134

IUPACsodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate
SMILESCCC(C)C1C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C8H12N2O3.Na/c1-3-4(2)5-6(11)9-8(13)10-7(5)12;/h4-5H,3H2,1-2H3,(H2,9,10,11,12,13);/q;+1/p-1
InChIKeyHTDFMUOYWDTVEV-UHFFFAOYSA-M
MW206.18 g/mol
LogP-3.97
Rot. Bonds2

About sodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate

sodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate (PubChem CID 118541134) has the molecular formula C8H11N2NaO3 and a molecular weight of 206.18 g/mol. Its IUPAC name is sodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate
PubChem CID118541134
Molecular FormulaC8H11N2NaO3
Molecular Weight206.18 g/mol
Exact Mass206.07
IUPAC Namesodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate
SMILESCCC(C)C1C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C8H12N2O3.Na/c1-3-4(2)5-6(11)9-8(13)10-7(5)12;/h4-5H,3H2,1-2H3,(H2,9,10,11,12,13);/q;+1/p-1
InChIKeyHTDFMUOYWDTVEV-UHFFFAOYSA-M
XLogP-3.97
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 5-3.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 5-butan-2-yl-4,6-dioxo-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-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate (CID 118541134) is sodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate is CCC(C)C1C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate?
The InChIKey is HTDFMUOYWDTVEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N2O3.Na/c1-3-4(2)5-6(11)9-8(13)10-7(5)12;/h4-5H,3H2,1-2H3,(H2,9,10,11,12,13);/q;+1/p-1.
What are the key properties of sodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate?
sodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate has a molecular weight of 206.18 g/mol, XLogP of -3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate is sourced from PubChem (CID 118541134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).