sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

C15H25N2NaO5 — CID 67913359

IUPACsodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.CCOC(C)=O.[Na+]
InChIInChI=1S/C11H18N2O3.C4H8O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-3-6-4(2)5;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);3H2,1-2H3;/q;;+1/p-1
InChIKeyHHQZHOFBZRRWAD-UHFFFAOYSA-M
MW336.36 g/mol
LogP-2.23
Rot. Bonds5

About sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (PubChem CID 67913359) has the molecular formula C15H25N2NaO5 and a molecular weight of 336.36 g/mol. Its IUPAC name is sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
PubChem CID67913359
Molecular FormulaC15H25N2NaO5
Molecular Weight336.36 g/mol
Exact Mass336.17
IUPAC Namesodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.CCOC(C)=O.[Na+]
InChIInChI=1S/C11H18N2O3.C4H8O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-3-6-4(2)5;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);3H2,1-2H3;/q;;+1/p-1
InChIKeyHHQZHOFBZRRWAD-UHFFFAOYSA-M
XLogP-2.23
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 5-2.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70363119
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid
CID 67062371
sodium;2-(carboxymethylamino)acetic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 23696425
sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70524917
sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70270925
sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol)
CID 67784484
sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 135351865
sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70292605
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane
CID 90111498
sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidin-2-olate
CID 23703924
ethyl acetate;tris(2-methylpentane)
CID 173095703
ethyl acetate;bis(propan-2-ol)
CID 87186921

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The IUPAC name of sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (CID 67913359) is sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.CCOC(C)=O.[Na+].
What is the InChIKey of sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The InChIKey is HHQZHOFBZRRWAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.C4H8O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-3-6-4(2)5;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);3H2,1-2H3;/q;;+1/p-1.
What are the key properties of sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate has a molecular weight of 336.36 g/mol, XLogP of -2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is sourced from PubChem (CID 67913359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).