2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate

C18H22N4O8 — CID 155065571

IUPAC2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNc1nc(OCCOC(=O)C=C)nc(OCCOC(=O)C=C)n1
InChIInChI=1S/C18H22N4O8/c1-4-13(23)26-8-7-19-16-20-17(29-11-9-27-14(24)5-2)22-18(21-16)30-12-10-28-15(25)6-3/h4-6H,1-3,7-12H2,(H,19,20,21,22)
InChIKeyOEBBFCDGROOMGS-UHFFFAOYSA-N
MW422.39 g/mol
LogP0.23
Rot. Bonds15

About 2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate

2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate (PubChem CID 155065571) has the molecular formula C18H22N4O8 and a molecular weight of 422.39 g/mol. Its IUPAC name is 2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
PubChem CID155065571
Molecular FormulaC18H22N4O8
Molecular Weight422.39 g/mol
Exact Mass422.14
IUPAC Name2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNc1nc(OCCOC(=O)C=C)nc(OCCOC(=O)C=C)n1
InChIInChI=1S/C18H22N4O8/c1-4-13(23)26-8-7-19-16-20-17(29-11-9-27-14(24)5-2)22-18(21-16)30-12-10-28-15(25)6-3/h4-6H,1-3,7-12H2,(H,19,20,21,22)
InChIKeyOEBBFCDGROOMGS-UHFFFAOYSA-N
XLogP0.23
TPSA148.06 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
The IUPAC name of 2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate (CID 155065571) is 2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate is C=CC(=O)OCCNc1nc(OCCOC(=O)C=C)nc(OCCOC(=O)C=C)n1.
What is the InChIKey of 2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
The InChIKey is OEBBFCDGROOMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O8/c1-4-13(23)26-8-7-19-16-20-17(29-11-9-27-14(24)5-2)22-18(21-16)30-12-10-28-15(25)6-3/h4-6H,1-3,7-12H2,(H,19,20,21,22).
What are the key properties of 2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate has a molecular weight of 422.39 g/mol, XLogP of 0.23, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate is sourced from PubChem (CID 155065571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).