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

C18H23N2NaO5 — CID 70270925

IUPACsodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.O=C(O)c1ccccc1.[Na+]
InChIInChI=1S/C11H18N2O3.C7H6O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;8-7(9)6-4-2-1-3-5-6;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-5H,(H,8,9);/q;;+1/p-1
InChIKeyOUPNBNQSCIJMCU-UHFFFAOYSA-M
MW370.38 g/mol
LogP-1.42
Rot. Bonds5

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

sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (PubChem CID 70270925) has the molecular formula C18H23N2NaO5 and a molecular weight of 370.38 g/mol. Its IUPAC name is sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
PubChem CID70270925
Molecular FormulaC18H23N2NaO5
Molecular Weight370.38 g/mol
Exact Mass370.15
IUPAC Namesodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.O=C(O)c1ccccc1.[Na+]
InChIInChI=1S/C11H18N2O3.C7H6O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;8-7(9)6-4-2-1-3-5-6;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-5H,(H,8,9);/q;;+1/p-1
InChIKeyOUPNBNQSCIJMCU-UHFFFAOYSA-M
XLogP-1.42
TPSA118.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67128297
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate
CID 68953787
sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70363119
sodium;2-(carboxymethylamino)acetic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 23696425
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid
CID 67062371
sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67913359
sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 135351865
sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate
CID 173426943
sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidin-2-olate
CID 23703924
[2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate
CID 15160043
benzoic acid;5,5-dipropylnonane-4,6-diol
CID 67159860
benzoic acid;3-methylheptane-2,4-diol
CID 174643934

Frequently Asked Questions

What is the IUPAC name of sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The IUPAC name of sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (CID 70270925) is sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium;benzoic acid;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.O=C(O)c1ccccc1.[Na+].
What is the InChIKey of sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The InChIKey is OUPNBNQSCIJMCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.C7H6O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;8-7(9)6-4-2-1-3-5-6;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-5H,(H,8,9);/q;;+1/p-1.
What are the key properties of sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate has a molecular weight of 370.38 g/mol, XLogP of -1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is sourced from PubChem (CID 70270925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).