sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate

C18H26N3NaO5 — CID 173426943

IUPACsodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate
SMILESCC(=O)[O-].CCCC(C)C1(CC)C(=O)NC(=O)NC1=O.[Na+].c1ccncc1
InChIInChI=1S/C11H18N2O3.C5H5N.C2H4O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-2-4-6-5-3-1;1-2(3)4;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-5H;1H3,(H,3,4);/q;;;+1/p-1
InChIKeySTPWGJDIDKHGSV-UHFFFAOYSA-M
MW387.41 g/mol
LogP-1.97
Rot. Bonds4

About sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate

sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate (PubChem CID 173426943) has the molecular formula C18H26N3NaO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate.

Molecular Properties

Compound Namesodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate
PubChem CID173426943
Molecular FormulaC18H26N3NaO5
Molecular Weight387.41 g/mol
Exact Mass387.18
IUPAC Namesodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate
SMILESCC(=O)[O-].CCCC(C)C1(CC)C(=O)NC(=O)NC1=O.[Na+].c1ccncc1
InChIInChI=1S/C11H18N2O3.C5H5N.C2H4O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-2-4-6-5-3-1;1-2(3)4;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-5H;1H3,(H,3,4);/q;;;+1/p-1
InChIKeySTPWGJDIDKHGSV-UHFFFAOYSA-M
XLogP-1.97
TPSA128.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 5-1.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;azane;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;hydride
CID 173189640
CID 71308385
CID 71308385
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid
CID 67062371
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 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;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67913359
sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70363119
[2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate
CID 15160043
sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67128297
5-ethyl-2-(4-fluorophenyl)imino-5-[(2R)-pentan-2-yl]-1,3-diazinane-4,6-dione
CID 135571219

Frequently Asked Questions

What is the IUPAC name of sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate?
The IUPAC name of sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate (CID 173426943) is sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate.
What is the SMILES notation for sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate?
The canonical SMILES for sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate is CC(=O)[O-].CCCC(C)C1(CC)C(=O)NC(=O)NC1=O.[Na+].c1ccncc1.
What is the InChIKey of sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate?
The InChIKey is STPWGJDIDKHGSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.C5H5N.C2H4O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-2-4-6-5-3-1;1-2(3)4;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-5H;1H3,(H,3,4);/q;;;+1/p-1.
What are the key properties of sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate?
sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate has a molecular weight of 387.41 g/mol, XLogP of -1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate is sourced from PubChem (CID 173426943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).