sodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate

C11H15N2NaO3 — CID 23662397

IUPACsodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
SMILESC=CCC1(CC(C)C)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15;/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyLIZXGILRVOONMO-UHFFFAOYSA-M
MW246.24 g/mol
LogP-3.03
Rot. Bonds4

About sodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate

sodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate (PubChem CID 23662397) has the molecular formula C11H15N2NaO3 and a molecular weight of 246.24 g/mol. Its IUPAC name is sodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
PubChem CID23662397
Molecular FormulaC11H15N2NaO3
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Namesodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
SMILESC=CCC1(CC(C)C)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15;/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyLIZXGILRVOONMO-UHFFFAOYSA-M
XLogP-3.03
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-3.03
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-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate (CID 23662397) is sodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate is C=CCC1(CC(C)C)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate?
The InChIKey is LIZXGILRVOONMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N2O3.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15;/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16);/q;+1/p-1.
What are the key properties of sodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate?
sodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate has a molecular weight of 246.24 g/mol, XLogP of -3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-methylpropyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate is sourced from PubChem (CID 23662397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).