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

C15H23N2NaO5 — CID 67062371

IUPACsodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3.C4H6O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-3(2)4(5)6;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1H2,2H3,(H,5,6);/q;;+1/p-1
InChIKeyRIDGLOZGICTMOB-UHFFFAOYSA-M
MW334.35 g/mol
LogP-2.16
Rot. Bonds5

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

sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid (PubChem CID 67062371) has the molecular formula C15H23N2NaO5 and a molecular weight of 334.35 g/mol. Its IUPAC name is sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namesodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid
PubChem CID67062371
Molecular FormulaC15H23N2NaO5
Molecular Weight334.35 g/mol
Exact Mass334.15
IUPAC Namesodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3.C4H6O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-3(2)4(5)6;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1H2,2H3,(H,5,6);/q;;+1/p-1
InChIKeyRIDGLOZGICTMOB-UHFFFAOYSA-M
XLogP-2.16
TPSA118.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-2.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 5-ethyl-4,6-dioxo-5-[(2R)-pentan-2-yl]-1H-pyrimidin-2-olate
CID 23719972
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;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70524917
sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67913359
sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70270925
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate
CID 68953787
sodium;cyclopentanone;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 69041029
sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67128297
sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 87676278
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

Frequently Asked Questions

What is the IUPAC name of sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid?
The IUPAC name of sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid (CID 67062371) is sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid.
What is the SMILES notation for sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid?
The canonical SMILES for sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.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;2-methylprop-2-enoic acid?
The InChIKey is RIDGLOZGICTMOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.C4H6O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-3(2)4(5)6;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1H2,2H3,(H,5,6);/q;;+1/p-1.
What are the key properties of sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid?
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid has a molecular weight of 334.35 g/mol, XLogP of -2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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;2-methylprop-2-enoic acid is sourced from PubChem (CID 67062371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).