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

C15H21N3O4 — CID 20568160

IUPAC1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=C(C)Cn1c(=O)n(CC(=C)C)c(=O)n(CC2OC2C)c1=O
InChIInChI=1S/C15H21N3O4/c1-9(2)6-16-13(19)17(7-10(3)4)15(21)18(14(16)20)8-12-11(5)22-12/h11-12H,1,3,6-8H2,2,4-5H3
InChIKeyQSVJXCIABOKGMT-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.11
Rot. Bonds6

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

1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 20568160) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID20568160
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=C(C)Cn1c(=O)n(CC(=C)C)c(=O)n(CC2OC2C)c1=O
InChIInChI=1S/C15H21N3O4/c1-9(2)6-16-13(19)17(7-10(3)4)15(21)18(14(16)20)8-12-11(5)22-12/h11-12H,1,3,6-8H2,2,4-5H3
InChIKeyQSVJXCIABOKGMT-UHFFFAOYSA-N
XLogP0.11
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.11
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 20568160) is 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=C(C)Cn1c(=O)n(CC(=C)C)c(=O)n(CC2OC2C)c1=O.
What is the InChIKey of 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is QSVJXCIABOKGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-9(2)6-16-13(19)17(7-10(3)4)15(21)18(14(16)20)8-12-11(5)22-12/h11-12H,1,3,6-8H2,2,4-5H3.
What are the key properties of 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 307.35 g/mol, XLogP of 0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20568160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).