sodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate

C13H19N2NaO3 — CID 23665604

IUPACsodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate
SMILESCC/C=C/CC1(C(C)CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C13H20N2O3.Na/c1-4-6-7-8-13(9(3)5-2)10(16)14-12(18)15-11(13)17;/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,16,17,18);/q;+1/p-1/b7-6+;
InChIKeyRJIHXPWDDYMESV-UHDJGPCESA-M
MW274.30 g/mol
LogP-2.25
Rot. Bonds5

About sodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate

sodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate (PubChem CID 23665604) has the molecular formula C13H19N2NaO3 and a molecular weight of 274.30 g/mol. Its IUPAC name is sodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate
PubChem CID23665604
Molecular FormulaC13H19N2NaO3
Molecular Weight274.30 g/mol
Exact Mass274.13
IUPAC Namesodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate
SMILESCC/C=C/CC1(C(C)CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C13H20N2O3.Na/c1-4-6-7-8-13(9(3)5-2)10(16)14-12(18)15-11(13)17;/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,16,17,18);/q;+1/p-1/b7-6+;
InChIKeyRJIHXPWDDYMESV-UHDJGPCESA-M
XLogP-2.25
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-2.25
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-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate (CID 23665604) is sodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate is CC/C=C/CC1(C(C)CC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate?
The InChIKey is RJIHXPWDDYMESV-UHDJGPCESA-M. The full InChI is InChI=1S/C13H20N2O3.Na/c1-4-6-7-8-13(9(3)5-2)10(16)14-12(18)15-11(13)17;/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,16,17,18);/q;+1/p-1/b7-6+;.
What are the key properties of sodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate?
sodium 5-butan-2-yl-4,6-dioxo-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate has a molecular weight of 274.30 g/mol, XLogP of -2.25, 5 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-5-[(E)-pent-2-enyl]-1H-pyrimidin-2-olate is sourced from PubChem (CID 23665604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).