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

C11H18N4O4 — CID 140537500

IUPACethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate
SMILES[H]/N=C1\NC(=O)N(CCC)C(=O)C1NCC(=O)OCC
InChIInChI=1S/C11H18N4O4/c1-3-5-15-10(17)8(9(12)14-11(15)18)13-6-7(16)19-4-2/h8,13H,3-6H2,1-2H3,(H2,12,14,18)
InChIKeyHADYMMBRCZWLKI-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.55
Rot. Bonds6

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

ethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate (PubChem CID 140537500) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is ethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate
PubChem CID140537500
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Nameethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate
SMILES[H]/N=C1\NC(=O)N(CCC)C(=O)C1NCC(=O)OCC
InChIInChI=1S/C11H18N4O4/c1-3-5-15-10(17)8(9(12)14-11(15)18)13-6-7(16)19-4-2/h8,13H,3-6H2,1-2H3,(H2,12,14,18)
InChIKeyHADYMMBRCZWLKI-UHFFFAOYSA-N
XLogP-0.55
TPSA111.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.55
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-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate?
The IUPAC name of ethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate (CID 140537500) is ethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate is [H]/N=C1\NC(=O)N(CCC)C(=O)C1NCC(=O)OCC.
What is the InChIKey of ethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate?
The InChIKey is HADYMMBRCZWLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-3-5-15-10(17)8(9(12)14-11(15)18)13-6-7(16)19-4-2/h8,13H,3-6H2,1-2H3,(H2,12,14,18).
What are the key properties of ethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate?
ethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate has a molecular weight of 270.29 g/mol, XLogP of -0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate is sourced from PubChem (CID 140537500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).