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

C12H21N5O4 — CID 140537499

IUPACethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate
SMILES[H]/N=C1\NC(=O)N(CCN(C)C)C(=O)C1NCC(=O)OCC
InChIInChI=1S/C12H21N5O4/c1-4-21-8(18)7-14-9-10(13)15-12(20)17(11(9)19)6-5-16(2)3/h9,14H,4-7H2,1-3H3,(H2,13,15,20)
InChIKeyYLYPKUYONLLNFE-UHFFFAOYSA-N
MW299.33 g/mol
LogP-1.40
Rot. Bonds7

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

ethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate (PubChem CID 140537499) has the molecular formula C12H21N5O4 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate
PubChem CID140537499
Molecular FormulaC12H21N5O4
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Nameethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate
SMILES[H]/N=C1\NC(=O)N(CCN(C)C)C(=O)C1NCC(=O)OCC
InChIInChI=1S/C12H21N5O4/c1-4-21-8(18)7-14-9-10(13)15-12(20)17(11(9)19)6-5-16(2)3/h9,14H,4-7H2,1-3H3,(H2,13,15,20)
InChIKeyYLYPKUYONLLNFE-UHFFFAOYSA-N
XLogP-1.40
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate?
The IUPAC name of ethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate (CID 140537499) is ethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate is [H]/N=C1\NC(=O)N(CCN(C)C)C(=O)C1NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate?
The InChIKey is YLYPKUYONLLNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4/c1-4-21-8(18)7-14-9-10(13)15-12(20)17(11(9)19)6-5-16(2)3/h9,14H,4-7H2,1-3H3,(H2,13,15,20).
What are the key properties of ethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate?
ethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate has a molecular weight of 299.33 g/mol, XLogP of -1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate is sourced from PubChem (CID 140537499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).