1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C17H25N3O5 — CID 20512021

IUPAC1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=C(C)Cn1c(=O)n(CC2(C)OC2C)c(=O)n(CC2(C)OC2C)c1=O
InChIInChI=1S/C17H25N3O5/c1-10(2)7-18-13(21)19(8-16(5)11(3)24-16)15(23)20(14(18)22)9-17(6)12(4)25-17/h11-12H,1,7-9H2,2-6H3
InChIKeyZCKIXANDEIHRPS-UHFFFAOYSA-N
MW351.40 g/mol
LogP0.10
Rot. Bonds6

About 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 20512021) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID20512021
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=C(C)Cn1c(=O)n(CC2(C)OC2C)c(=O)n(CC2(C)OC2C)c1=O
InChIInChI=1S/C17H25N3O5/c1-10(2)7-18-13(21)19(8-16(5)11(3)24-16)15(23)20(14(18)22)9-17(6)12(4)25-17/h11-12H,1,7-9H2,2-6H3
InChIKeyZCKIXANDEIHRPS-UHFFFAOYSA-N
XLogP0.10
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 20512021) is 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=C(C)Cn1c(=O)n(CC2(C)OC2C)c(=O)n(CC2(C)OC2C)c1=O.
What is the InChIKey of 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ZCKIXANDEIHRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-10(2)7-18-13(21)19(8-16(5)11(3)24-16)15(23)20(14(18)22)9-17(6)12(4)25-17/h11-12H,1,7-9H2,2-6H3.
What are the key properties of 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 351.40 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20512021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).