sodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate

C10H13N2NaO3 — CID 23662380

IUPACsodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate
SMILESC=CCC1(C(C)C)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C10H14N2O3.Na/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14;/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyHLFOAHHCDKJHCJ-UHFFFAOYSA-M
MW232.21 g/mol
LogP-3.42
Rot. Bonds3

About sodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate

sodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate (PubChem CID 23662380) has the molecular formula C10H13N2NaO3 and a molecular weight of 232.21 g/mol. Its IUPAC name is sodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate
PubChem CID23662380
Molecular FormulaC10H13N2NaO3
Molecular Weight232.21 g/mol
Exact Mass232.08
IUPAC Namesodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate
SMILESC=CCC1(C(C)C)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C10H14N2O3.Na/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14;/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyHLFOAHHCDKJHCJ-UHFFFAOYSA-M
XLogP-3.42
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 5-3.42
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 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate?
The IUPAC name of sodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate (CID 23662380) is sodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate is C=CCC1(C(C)C)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate?
The InChIKey is HLFOAHHCDKJHCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2O3.Na/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14;/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15);/q;+1/p-1.
What are the key properties of sodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate?
sodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate has a molecular weight of 232.21 g/mol, XLogP of -3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,6-dioxo-5-propan-2-yl-5-prop-2-enyl-1H-pyrimidin-2-olate is sourced from PubChem (CID 23662380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).