1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone

C20H31N4O8P — CID 3762778

About 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone

1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone (PubChem CID 3762778) has the molecular formula C20H31N4O8P and a molecular weight of 486.46 g/mol. Its IUPAC name is 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone.

Molecular Properties

• Compound Name: 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone
• PubChem CID: 3762778
• Molecular Formula: C20H31N4O8P
• Molecular Weight: 486.46 g/mol
• Exact Mass: 486.19
• IUPAC Name: 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone
• SMILES: C=CCOc1nc(OCC=C)nc(OCC2CN(C(=O)CP(=O)(OCC)OCC)CCO2)n1
• InChI: InChI=1S/C20H31N4O8P/c1-5-10-28-18-21-19(29-11-6-2)23-20(22-18)30-14-16-13-24(9-12-27-16)17(25)15-33(26,31-7-3)32-8-4/h5-6,16H,1-2,7-15H2,3-4H3
• InChIKey: HEXCYMMLTKHQHM-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 131.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.46
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone?

The IUPAC name of 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone (CID 3762778) is 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone.

What is the SMILES notation for 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone?

The canonical SMILES for 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone is C=CCOc1nc(OCC=C)nc(OCC2CN(C(=O)CP(=O)(OCC)OCC)CCO2)n1.

What is the InChIKey of 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone?

The InChIKey is HEXCYMMLTKHQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N4O8P/c1-5-10-28-18-21-19(29-11-6-2)23-20(22-18)30-14-16-13-24(9-12-27-16)17(25)15-33(26,31-7-3)32-8-4/h5-6,16H,1-2,7-15H2,3-4H3.

What are the key properties of 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone?

1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone has a molecular weight of 486.46 g/mol, XLogP of 1.87, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone is sourced from PubChem (CID 3762778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).