ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate

C15H24N6O6 — CID 70637836

IUPACethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(NCC(=O)OCC)nc(NCC(=O)OCC)n1
InChIInChI=1S/C15H24N6O6/c1-4-25-10(22)7-16-13-19-14(17-8-11(23)26-5-2)21-15(20-13)18-9-12(24)27-6-3/h4-9H2,1-3H3,(H3,16,17,18,19,20,21)
InChIKeyWNIXUFJVOHHFEO-UHFFFAOYSA-N
MW384.39 g/mol
LogP-0.20
Rot. Bonds12

About ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate

ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 70637836) has the molecular formula C15H24N6O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
PubChem CID70637836
Molecular FormulaC15H24N6O6
Molecular Weight384.39 g/mol
Exact Mass384.18
IUPAC Nameethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(NCC(=O)OCC)nc(NCC(=O)OCC)n1
InChIInChI=1S/C15H24N6O6/c1-4-25-10(22)7-16-13-19-14(17-8-11(23)26-5-2)21-15(20-13)18-9-12(24)27-6-3/h4-9H2,1-3H3,(H3,16,17,18,19,20,21)
InChIKeyWNIXUFJVOHHFEO-UHFFFAOYSA-N
XLogP-0.20
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate (CID 70637836) is ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate is CCOC(=O)CNc1nc(NCC(=O)OCC)nc(NCC(=O)OCC)n1.
What is the InChIKey of ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is WNIXUFJVOHHFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O6/c1-4-25-10(22)7-16-13-19-14(17-8-11(23)26-5-2)21-15(20-13)18-9-12(24)27-6-3/h4-9H2,1-3H3,(H3,16,17,18,19,20,21).
What are the key properties of ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 384.39 g/mol, XLogP of -0.20, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 70637836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).