2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine

C20H26N4O4S — CID 3745600

IUPAC2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(Cc3sccc3C)CCO2)n1
InChIInChI=1S/C20H26N4O4S/c1-4-8-26-18-21-19(27-9-5-2)23-20(22-18)28-14-16-12-24(7-10-25-16)13-17-15(3)6-11-29-17/h4-6,11,16H,1-2,7-10,12-14H2,3H3
InChIKeyJRCVJBWVXIWGEE-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.65
Rot. Bonds11

About 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine

2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine (PubChem CID 3745600) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine.

Molecular Properties

Compound Name2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine
PubChem CID3745600
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(Cc3sccc3C)CCO2)n1
InChIInChI=1S/C20H26N4O4S/c1-4-8-26-18-21-19(27-9-5-2)23-20(22-18)28-14-16-12-24(7-10-25-16)13-17-15(3)6-11-29-17/h4-6,11,16H,1-2,7-10,12-14H2,3H3
InChIKeyJRCVJBWVXIWGEE-UHFFFAOYSA-N
XLogP2.65
TPSA78.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine?
The IUPAC name of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine (CID 3745600) is 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine.
What is the SMILES notation for 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine?
The canonical SMILES for 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine is C=CCOc1nc(OCC=C)nc(OCC2CN(Cc3sccc3C)CCO2)n1.
What is the InChIKey of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine?
The InChIKey is JRCVJBWVXIWGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-4-8-26-18-21-19(27-9-5-2)23-20(22-18)28-14-16-12-24(7-10-25-16)13-17-15(3)6-11-29-17/h4-6,11,16H,1-2,7-10,12-14H2,3H3.
What are the key properties of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine?
2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine has a molecular weight of 418.52 g/mol, XLogP of 2.65, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine is sourced from PubChem (CID 3745600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).