sodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C8H12N2NaO3+ — CID 164511805

IUPACsodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1C(=O)N(C)C(=O)N(C)C1=O.[Na+]
InChIInChI=1S/C8H12N2O3.Na/c1-4-5-6(11)9(2)8(13)10(3)7(5)12;/h5H,4H2,1-3H3;/q;+1
InChIKeyBEUCZAWRBCTXID-UHFFFAOYSA-N
MW207.18 g/mol
LogP-2.93
Rot. Bonds1

About sodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione

sodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 164511805) has the molecular formula C8H12N2NaO3+ and a molecular weight of 207.18 g/mol. Its IUPAC name is sodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID164511805
Molecular FormulaC8H12N2NaO3+
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Namesodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1C(=O)N(C)C(=O)N(C)C1=O.[Na+]
InChIInChI=1S/C8H12N2O3.Na/c1-4-5-6(11)9(2)8(13)10(3)7(5)12;/h5H,4H2,1-3H3;/q;+1
InChIKeyBEUCZAWRBCTXID-UHFFFAOYSA-N
XLogP-2.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 5-2.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dimethylbarbituric acid
CID 69860
5,5-Diethyl-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 12847
1,3-Dimethyl-5-ethylbarbituric acid
CID 23873
5-Butyl-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 23874
1,3,5-Trimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 81820
5-Acetyl-1,3-dimethylbarbituric Acid
CID 274616
Barbituric acid, 1,3-dimethyl-5-isopentyl-
CID 48453
1,3-Dimethyl-5-isopropylbarbituric acid
CID 23821
Barbituric acid, 5-sec-butyl-1,3-dimethyl-
CID 23875
Metharbital sodium
CID 14148198
6-Hydroxy-3,5-dimethyl-5-(propan-2-yl)pyrimidine-2,4(3H,5H)-dione
CID 20340
Barbituric acid, 1,5,5-triethyl-, sodium salt
CID 23667658

Frequently Asked Questions

What is the IUPAC name of sodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of sodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 164511805) is sodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for sodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for sodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCC1C(=O)N(C)C(=O)N(C)C1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BEUCZAWRBCTXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3.Na/c1-4-5-6(11)9(2)8(13)10(3)7(5)12;/h5H,4H2,1-3H3;/q;+1.
What are the key properties of sodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
sodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 207.18 g/mol, XLogP of -2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 164511805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).