[[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol

C20H30N6O6 — CID 54294743

IUPAC[[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol
SMILESC=CCOC(O)N(C)c1nc(N(OCC=C)OCC=C)nc(N(OCC=C)OCC=C)n1
InChIInChI=1S/C20H30N6O6/c1-7-12-28-20(27)24(6)17-21-18(25(29-13-8-2)30-14-9-3)23-19(22-17)26(31-15-10-4)32-16-11-5/h7-11,20,27H,1-5,12-16H2,6H3
InChIKeyRZZUCRISJLSDPD-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.87
Rot. Bonds19

About [[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol

[[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol (PubChem CID 54294743) has the molecular formula C20H30N6O6 and a molecular weight of 450.50 g/mol. Its IUPAC name is [[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol.

Molecular Properties

Compound Name[[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol
PubChem CID54294743
Molecular FormulaC20H30N6O6
Molecular Weight450.50 g/mol
Exact Mass450.22
IUPAC Name[[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol
SMILESC=CCOC(O)N(C)c1nc(N(OCC=C)OCC=C)nc(N(OCC=C)OCC=C)n1
InChIInChI=1S/C20H30N6O6/c1-7-12-28-20(27)24(6)17-21-18(25(29-13-8-2)30-14-9-3)23-19(22-17)26(31-15-10-4)32-16-11-5/h7-11,20,27H,1-5,12-16H2,6H3
InChIKeyRZZUCRISJLSDPD-UHFFFAOYSA-N
XLogP1.87
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-[Bis(hydroxymethyl)amino]-6-[hydroxymethyl(prop-2-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
CID 67920324
2-N,2-N,4-N,4-N,6-N-pentakis(prop-2-enoxy)-6-N-(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 88619599

Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol?
The IUPAC name of [[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol (CID 54294743) is [[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol.
What is the SMILES notation for [[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol?
The canonical SMILES for [[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol is C=CCOC(O)N(C)c1nc(N(OCC=C)OCC=C)nc(N(OCC=C)OCC=C)n1.
What is the InChIKey of [[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol?
The InChIKey is RZZUCRISJLSDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O6/c1-7-12-28-20(27)24(6)17-21-18(25(29-13-8-2)30-14-9-3)23-19(22-17)26(31-15-10-4)32-16-11-5/h7-11,20,27H,1-5,12-16H2,6H3.
What are the key properties of [[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol?
[[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol has a molecular weight of 450.50 g/mol, XLogP of 1.87, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis[bis(prop-2-enoxy)amino]-1,3,5-triazin-2-yl]-methylamino]-prop-2-enoxymethanol is sourced from PubChem (CID 54294743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).