ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate

C14H22N8O3 — CID 3130266

IUPACethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate
SMILES[H]/N=C1\N(CC(=O)OCC)C(=O)CN1c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C14H22N8O3/c1-6-25-10(24)8-21-9(23)7-22(11(21)15)14-17-12(19(2)3)16-13(18-14)20(4)5/h15H,6-8H2,1-5H3/b15-11+
InChIKeyWYVIIXCPFQZXHD-RVDMUPIBSA-N
MW350.38 g/mol
LogP-0.85
Rot. Bonds6

About ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate

ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate (PubChem CID 3130266) has the molecular formula C14H22N8O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate
PubChem CID3130266
Molecular FormulaC14H22N8O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Nameethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate
SMILES[H]/N=C1\N(CC(=O)OCC)C(=O)CN1c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C14H22N8O3/c1-6-25-10(24)8-21-9(23)7-22(11(21)15)14-17-12(19(2)3)16-13(18-14)20(4)5/h15H,6-8H2,1-5H3/b15-11+
InChIKeyWYVIIXCPFQZXHD-RVDMUPIBSA-N
XLogP-0.85
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate (CID 3130266) is ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate is [H]/N=C1\N(CC(=O)OCC)C(=O)CN1c1nc(N(C)C)nc(N(C)C)n1.
What is the InChIKey of ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate?
The InChIKey is WYVIIXCPFQZXHD-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H22N8O3/c1-6-25-10(24)8-21-9(23)7-22(11(21)15)14-17-12(19(2)3)16-13(18-14)20(4)5/h15H,6-8H2,1-5H3/b15-11+.
What are the key properties of ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate?
ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate has a molecular weight of 350.38 g/mol, XLogP of -0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 3130266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).