2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate

C15H15N3O12 — CID 16663500

IUPAC2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)Oc1nc(OC(=O)C(=O)OCC)nc(OC(=O)C(=O)OCC)n1
InChIInChI=1S/C15H15N3O12/c1-4-25-7(19)10(22)28-13-16-14(29-11(23)8(20)26-5-2)18-15(17-13)30-12(24)9(21)27-6-3/h4-6H2,1-3H3
InChIKeyFHFQBTDJISGBSN-UHFFFAOYSA-N
MW429.29 g/mol
LogP-1.72
Rot. Bonds6

About 2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate

2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate (PubChem CID 16663500) has the molecular formula C15H15N3O12 and a molecular weight of 429.29 g/mol. Its IUPAC name is 2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate
PubChem CID16663500
Molecular FormulaC15H15N3O12
Molecular Weight429.29 g/mol
Exact Mass429.07
IUPAC Name2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)Oc1nc(OC(=O)C(=O)OCC)nc(OC(=O)C(=O)OCC)n1
InChIInChI=1S/C15H15N3O12/c1-4-25-7(19)10(22)28-13-16-14(29-11(23)8(20)26-5-2)18-15(17-13)30-12(24)9(21)27-6-3/h4-6H2,1-3H3
InChIKeyFHFQBTDJISGBSN-UHFFFAOYSA-N
XLogP-1.72
TPSA196.47 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.29
LogP ≤ 5-1.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate with MolForge

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Related Compounds

Ethyl {[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy}acetate
CID 657597
2-[[4,6-Bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid
CID 59772069
Ethyl [(4,6-dichloro-1,3,5-triazin-2-yl)oxy]acetate
CID 60057169
Methyl 2-methoxyacetate;1,3,5-triazine-2,4,6-triamine
CID 69403457
2-[[4-(Carboxymethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]acetic acid
CID 158815151
Methyl 2-[[4,6-bis(2-methoxy-2-oxoethoxy)-1,3,5-triazin-2-yl]oxy]acetate
CID 168105148
Tert-butyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]acetate
CID 178850663
[4,6-Bis[(2-methoxyacetyl)oxy]-1,3,5-triazin-2-yl] 2-methoxyacetate
CID 16663501
2-[(4,6-Dimethoxy-1,3,5-triazin-2-yl)oxy]acetic acid
CID 114335264

Frequently Asked Questions

What is the IUPAC name of 2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate?
The IUPAC name of 2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate (CID 16663500) is 2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate?
The canonical SMILES for 2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate is CCOC(=O)C(=O)Oc1nc(OC(=O)C(=O)OCC)nc(OC(=O)C(=O)OCC)n1.
What is the InChIKey of 2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate?
The InChIKey is FHFQBTDJISGBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O12/c1-4-25-7(19)10(22)28-13-16-14(29-11(23)8(20)26-5-2)18-15(17-13)30-12(24)9(21)27-6-3/h4-6H2,1-3H3.
What are the key properties of 2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate?
2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate has a molecular weight of 429.29 g/mol, XLogP of -1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[4,6-bis[(2-ethoxy-2-oxoacetyl)oxy]-1,3,5-triazin-2-yl] 1-O-ethyl oxalate is sourced from PubChem (CID 16663500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).