1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C22H28N6O7 — CID 157315329

About 1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 157315329) has the molecular formula C22H28N6O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is 1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 157315329
• Molecular Formula: C22H28N6O7
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.20
• IUPAC Name: 1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
• SMILES: C=CCn1c(=O)n(C)c(=O)n(CC=C)c1=O.C=CCn1c(=O)n(CC=C)c(=O)n(CC2CO2)c1=O
• InChI: InChI=1S/C12H15N3O4.C10H13N3O3/c1-3-5-13-10(16)14(6-4-2)12(18)15(11(13)17)7-9-8-19-9;1-4-6-12-8(14)11(3)9(15)13(7-5-2)10(12)16/h3-4,9H,1-2,5-8H2;4-5H,1-2,6-7H2,3H3
• InChIKey: BDNHYGRHZGYWPQ-UHFFFAOYSA-N
• XLogP: -1.98
• TPSA: 144.53 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 157315329) is 1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(C)c(=O)n(CC=C)c1=O.C=CCn1c(=O)n(CC=C)c(=O)n(CC2CO2)c1=O.

What is the InChIKey of 1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?

The InChIKey is BDNHYGRHZGYWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4.C10H13N3O3/c1-3-5-13-10(16)14(6-4-2)12(18)15(11(13)17)7-9-8-19-9;1-4-6-12-8(14)11(3)9(15)13(7-5-2)10(12)16/h3-4,9H,1-2,5-8H2;4-5H,1-2,6-7H2,3H3.

What are the key properties of 1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?

1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 488.50 g/mol, XLogP of -1.98, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 157315329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).