sodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate

C13H21N2NaO3 — CID 137321500

IUPACsodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate
SMILESCCCCC1(C(CC)CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C13H22N2O3.Na/c1-4-7-8-13(9(5-2)6-3)10(16)14-12(18)15-11(13)17;/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyOFCUZNKSZCHUML-UHFFFAOYSA-M
MW276.31 g/mol
LogP-2.02
Rot. Bonds6

About sodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate

sodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate (PubChem CID 137321500) has the molecular formula C13H21N2NaO3 and a molecular weight of 276.31 g/mol. Its IUPAC name is sodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate
PubChem CID137321500
Molecular FormulaC13H21N2NaO3
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Namesodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate
SMILESCCCCC1(C(CC)CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C13H22N2O3.Na/c1-4-7-8-13(9(5-2)6-3)10(16)14-12(18)15-11(13)17;/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyOFCUZNKSZCHUML-UHFFFAOYSA-M
XLogP-2.02
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-2.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate (CID 137321500) is sodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate is CCCCC1(C(CC)CC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate?
The InChIKey is OFCUZNKSZCHUML-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N2O3.Na/c1-4-7-8-13(9(5-2)6-3)10(16)14-12(18)15-11(13)17;/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18);/q;+1/p-1.
What are the key properties of sodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate?
sodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate has a molecular weight of 276.31 g/mol, XLogP of -2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-butyl-4,6-dioxo-5-pentan-3-yl-1H-pyrimidin-2-olate is sourced from PubChem (CID 137321500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).