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

C13H19N3O5 — CID 20512048

IUPAC1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC1OC1(C)Cn1c(=O)[nH]c(=O)n(CC2(C)OC2C)c1=O
InChIInChI=1S/C13H19N3O5/c1-7-12(3,20-7)5-15-9(17)14-10(18)16(11(15)19)6-13(4)8(2)21-13/h7-8H,5-6H2,1-4H3,(H,14,17,18)
InChIKeyJLNDNJXDEDPKFG-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.95
Rot. Bonds4

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

1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 20512048) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID20512048
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC1OC1(C)Cn1c(=O)[nH]c(=O)n(CC2(C)OC2C)c1=O
InChIInChI=1S/C13H19N3O5/c1-7-12(3,20-7)5-15-9(17)14-10(18)16(11(15)19)6-13(4)8(2)21-13/h7-8H,5-6H2,1-4H3,(H,14,17,18)
InChIKeyJLNDNJXDEDPKFG-UHFFFAOYSA-N
XLogP-0.95
TPSA101.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N',N''-tris(2-methyl-2,3-epoxypropyl)-perhydro-2,4,6-oxo-1,3,5-triazine
CID 11267771
1-Methyl-3,5-bis((oxiran-2-yl)methyl)-1,3,5-triazinane-2,4,6-trione
CID 22922743
1,3,5-Tris[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 13186939
1-Ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 19347708
1-(Oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione
CID 19347712
1,3-Bis[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 20511988
1-[(2-Methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 20512017
1,3-Bis[(2,3-dimethyloxiran-2-yl)methyl]-5-(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 20512021
1,3-Bis[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 20512028
1-[(3-Methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 20512035
1-[(2-methyloxiran-2-yl)methyl]-3,5-bis[[(2R)-2-methyloxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 22088528
1-Butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 23083504

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 20512048) is 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione is CC1OC1(C)Cn1c(=O)[nH]c(=O)n(CC2(C)OC2C)c1=O.
What is the InChIKey of 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is JLNDNJXDEDPKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-7-12(3,20-7)5-15-9(17)14-10(18)16(11(15)19)6-13(4)8(2)21-13/h7-8H,5-6H2,1-4H3,(H,14,17,18).
What are the key properties of 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 297.31 g/mol, XLogP of -0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20512048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).