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

C19H25N2NaO5 — CID 68953787

IUPACsodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate
SMILESCC(=O)Oc1ccccc1.CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3.C8H8O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-7(9)10-8-5-3-2-4-6-8;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);2-6H,1H3;/q;;+1/p-1
InChIKeyFOIVLUIFECIJON-UHFFFAOYSA-M
MW384.41 g/mol
LogP-1.19
Rot. Bonds5

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

sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate (PubChem CID 68953787) has the molecular formula C19H25N2NaO5 and a molecular weight of 384.41 g/mol. Its IUPAC name is sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate.

Molecular Properties

Compound Namesodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate
PubChem CID68953787
Molecular FormulaC19H25N2NaO5
Molecular Weight384.41 g/mol
Exact Mass384.17
IUPAC Namesodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate
SMILESCC(=O)Oc1ccccc1.CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3.C8H8O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-7(9)10-8-5-3-2-4-6-8;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);2-6H,1H3;/q;;+1/p-1
InChIKeyFOIVLUIFECIJON-UHFFFAOYSA-M
XLogP-1.19
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-ethyl-4,6-dioxo-5-[(2R)-pentan-2-yl]-1H-pyrimidin-2-olate
CID 23719972
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;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane
CID 90111498
sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate
CID 173426943
phenyl acetate;propan-1-ol
CID 70298210
sodium;hydride;phenyl acetate
CID 159991718
phenyl acetate;hydroiodide
CID 172788123
azane;ethanol;mercury;phenyl acetate
CID 70517650
sodium;phenyl acetate;sulfur dioxide
CID 172838332
lithium;hydride;phenyl acetate
CID 173276859
[2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate
CID 15160043

Frequently Asked Questions

What is the IUPAC name of sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate?
The IUPAC name of sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate (CID 68953787) is sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate.
What is the SMILES notation for sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate?
The canonical SMILES for sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate is CC(=O)Oc1ccccc1.CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate?
The InChIKey is FOIVLUIFECIJON-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.C8H8O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-7(9)10-8-5-3-2-4-6-8;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);2-6H,1H3;/q;;+1/p-1.
What are the key properties of sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate?
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate has a molecular weight of 384.41 g/mol, XLogP of -1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate is sourced from PubChem (CID 68953787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).