1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

C16H25N3O4 — CID 89097725

IUPAC1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC(C)(C)CC)c(=O)n(CC2(C)CO2)c1=O
InChIInChI=1S/C16H25N3O4/c1-6-8-17-12(20)18(9-15(3,4)7-2)14(22)19(13(17)21)10-16(5)11-23-16/h6H,1,7-11H2,2-5H3
InChIKeyQICVYXGPTYQEAY-UHFFFAOYSA-N
MW323.39 g/mol
LogP0.58
Rot. Bonds7

About 1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 89097725) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
PubChem CID89097725
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC(C)(C)CC)c(=O)n(CC2(C)CO2)c1=O
InChIInChI=1S/C16H25N3O4/c1-6-8-17-12(20)18(9-15(3,4)7-2)14(22)19(13(17)21)10-16(5)11-23-16/h6H,1,7-11H2,2-5H3
InChIKeyQICVYXGPTYQEAY-UHFFFAOYSA-N
XLogP0.58
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 20512049
1-[4-amino-2,2,4-trimethyl-5-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]pentyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 135127033
1,3-diethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 23042184
1-ethyl-3-methyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methane
CID 159762511
1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 12612565
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
1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 89280609
1-(fluoromethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 176847513
1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 90337163
4,4-dimethyl-3-prop-2-enyl-1,3-oxazolidin-2-one
CID 71380521
1,3-bis(2-methoxyethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 138624759
1-(2-hydroxypropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 70008029

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (CID 89097725) is 1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC(C)(C)CC)c(=O)n(CC2(C)CO2)c1=O.
What is the InChIKey of 1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is QICVYXGPTYQEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-6-8-17-12(20)18(9-15(3,4)7-2)14(22)19(13(17)21)10-16(5)11-23-16/h6H,1,7-11H2,2-5H3.
What are the key properties of 1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 323.39 g/mol, XLogP of 0.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutyl)-3-[(2-methyloxiran-2-yl)methyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 89097725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).