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

C10H11N2NaO3 — CID 14148201

IUPACsodium 5,5-bis(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione
SMILESC=CCC1(CC=C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C10H12N2O3.Na/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14;/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyXGUUCCVRACSUAD-UHFFFAOYSA-M
MW230.20 g/mol
LogP-1.72
Rot. Bonds4

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

sodium 5,5-bis(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione (PubChem CID 14148201) has the molecular formula C10H11N2NaO3 and a molecular weight of 230.20 g/mol. Its IUPAC name is sodium 5,5-bis(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5,5-bis(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione
PubChem CID14148201
Molecular FormulaC10H11N2NaO3
Molecular Weight230.20 g/mol
Exact Mass230.07
IUPAC Namesodium 5,5-bis(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione
SMILESC=CCC1(CC=C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C10H12N2O3.Na/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14;/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyXGUUCCVRACSUAD-UHFFFAOYSA-M
XLogP-1.72
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 5-1.72
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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Related Compounds

Talbutal
CID 8275
Butalbital
CID 2481
Aprobarbital
CID 6464
Allobarbital
CID 5842
Vinbarbital
CID 5284636
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(2-propenyl)-
CID 48542
Secobarbital Sodium
CID 14148199
Crotarbital
CID 5364821
Brallobarbital
CID 68416
5-(2-Propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 17376
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-(2-propenyl)-
CID 48522
5-Allyl-5-isopropyl-1-methylbarbituric acid
CID 95636

Frequently Asked Questions

What is the IUPAC name of sodium 5,5-bis(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5,5-bis(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione (CID 14148201) is sodium 5,5-bis(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5,5-bis(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5,5-bis(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione is C=CCC1(CC=C)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5,5-bis(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione?
The InChIKey is XGUUCCVRACSUAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N2O3.Na/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14;/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5,5-bis(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione?
sodium 5,5-bis(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione has a molecular weight of 230.20 g/mol, XLogP of -1.72, 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(prop-2-enyl)pyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 14148201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).