sodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate

C11H17N2NaO3 — CID 137321611

IUPACsodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate
SMILESCCCCCC1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3.Na/c1-3-5-6-7-11(4-2)8(14)12-10(16)13-9(11)15;/h3-7H2,1-2H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyFDHIKBWWIUGRPG-UHFFFAOYSA-M
MW248.26 g/mol
LogP-2.66
Rot. Bonds5

About sodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate

sodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate (PubChem CID 137321611) has the molecular formula C11H17N2NaO3 and a molecular weight of 248.26 g/mol. Its IUPAC name is sodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate
PubChem CID137321611
Molecular FormulaC11H17N2NaO3
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Namesodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate
SMILESCCCCCC1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3.Na/c1-3-5-6-7-11(4-2)8(14)12-10(16)13-9(11)15;/h3-7H2,1-2H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyFDHIKBWWIUGRPG-UHFFFAOYSA-M
XLogP-2.66
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-2.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate (CID 137321611) is sodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate is CCCCCC1(CC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate?
The InChIKey is FDHIKBWWIUGRPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.Na/c1-3-5-6-7-11(4-2)8(14)12-10(16)13-9(11)15;/h3-7H2,1-2H3,(H2,12,13,14,15,16);/q;+1/p-1.
What are the key properties of sodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate?
sodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate has a molecular weight of 248.26 g/mol, XLogP of -2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-4,6-dioxo-5-pentyl-1H-pyrimidin-2-olate is sourced from PubChem (CID 137321611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).