ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate

C9H14N4O4 — CID 140537501

IUPACethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate
SMILES[H]/N=C1\NC(=O)N(C)C(=O)C1NCC(=O)OCC
InChIInChI=1S/C9H14N4O4/c1-3-17-5(14)4-11-6-7(10)12-9(16)13(2)8(6)15/h6,11H,3-4H2,1-2H3,(H2,10,12,16)
InChIKeyLLSRJHVQJOZLMG-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.33
Rot. Bonds4

About ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate

ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate (PubChem CID 140537501) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate
PubChem CID140537501
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Nameethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate
SMILES[H]/N=C1\NC(=O)N(C)C(=O)C1NCC(=O)OCC
InChIInChI=1S/C9H14N4O4/c1-3-17-5(14)4-11-6-7(10)12-9(16)13(2)8(6)15/h6,11H,3-4H2,1-2H3,(H2,10,12,16)
InChIKeyLLSRJHVQJOZLMG-UHFFFAOYSA-N
XLogP-1.33
TPSA111.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate?
The IUPAC name of ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate (CID 140537501) is ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate is [H]/N=C1\NC(=O)N(C)C(=O)C1NCC(=O)OCC.
What is the InChIKey of ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate?
The InChIKey is LLSRJHVQJOZLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-3-17-5(14)4-11-6-7(10)12-9(16)13(2)8(6)15/h6,11H,3-4H2,1-2H3,(H2,10,12,16).
What are the key properties of ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate?
ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate has a molecular weight of 242.23 g/mol, XLogP of -1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate is sourced from PubChem (CID 140537501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).