sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione

C12H15N2NaO3 — CID 24834069

IUPACsodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione
SMILESC=C(C)CC1(CC(=C)C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C12H16N2O3.Na/c1-7(2)5-12(6-8(3)4)9(15)13-11(17)14-10(12)16;/h1,3,5-6H2,2,4H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyIIPIFTIVVCEIJM-UHFFFAOYSA-M
MW258.25 g/mol
LogP-0.94
Rot. Bonds4

About sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione

sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione (PubChem CID 24834069) has the molecular formula C12H15N2NaO3 and a molecular weight of 258.25 g/mol. Its IUPAC name is sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione
PubChem CID24834069
Molecular FormulaC12H15N2NaO3
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Namesodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione
SMILESC=C(C)CC1(CC(=C)C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C12H16N2O3.Na/c1-7(2)5-12(6-8(3)4)9(15)13-11(17)14-10(12)16;/h1,3,5-6H2,2,4H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyIIPIFTIVVCEIJM-UHFFFAOYSA-M
XLogP-0.94
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione (CID 24834069) is sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione is C=C(C)CC1(CC(=C)C)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione?
The InChIKey is IIPIFTIVVCEIJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N2O3.Na/c1-7(2)5-12(6-8(3)4)9(15)13-11(17)14-10(12)16;/h1,3,5-6H2,2,4H3,(H2,13,14,15,16,17);/q;+1/p-1.
What are the key properties of sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione?
sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione has a molecular weight of 258.25 g/mol, XLogP of -0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 24834069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).