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

C17H23N2NaO6S — CID 87676278

IUPACsodium;benzenesulfonic 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=S(=O)(O)c1ccccc1.[Na+]
InChIInChI=1S/C11H18N2O3.C6H6O3S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;7-10(8,9)6-4-2-1-3-5-6;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyPEBYPJZNVWZNAP-UHFFFAOYSA-M
MW406.44 g/mol
LogP-1.87
Rot. Bonds5

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

sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (PubChem CID 87676278) has the molecular formula C17H23N2NaO6S and a molecular weight of 406.44 g/mol. Its IUPAC name is sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
PubChem CID87676278
Molecular FormulaC17H23N2NaO6S
Molecular Weight406.44 g/mol
Exact Mass406.12
IUPAC Namesodium;benzenesulfonic 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=S(=O)(O)c1ccccc1.[Na+]
InChIInChI=1S/C11H18N2O3.C6H6O3S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;7-10(8,9)6-4-2-1-3-5-6;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyPEBYPJZNVWZNAP-UHFFFAOYSA-M
XLogP-1.87
TPSA135.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate 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-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate
CID 68953787
5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate
CID 3867239
sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate
CID 173426943
sodium 5-butyl-4,6-dioxo-5-propan-2-yl-1H-pyrimidin-2-olate
CID 23703922
benzenesulfonic acid;2-propylpropane-1,3-diol
CID 88719829
benzenesulfonic acid;propanoic acid
CID 6713682
sodium;azane;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;hydride
CID 173189640
benzenesulfonic acid;nonane
CID 158294552
disodium;benzenesulfonic acid;sulfate
CID 159561788
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
benzenesulfonic acid;pentane-2,4-diol
CID 88719615
benzenesulfonic acid
CID 87196622

Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The IUPAC name of sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (CID 87676278) is sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium;benzenesulfonic 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=S(=O)(O)c1ccccc1.[Na+].
What is the InChIKey of sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The InChIKey is PEBYPJZNVWZNAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.C6H6O3S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;7-10(8,9)6-4-2-1-3-5-6;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-5H,(H,7,8,9);/q;;+1/p-1.
What are the key properties of sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate has a molecular weight of 406.44 g/mol, XLogP of -1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is sourced from PubChem (CID 87676278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).