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

C14H19N3O4 — CID 20512050

IUPAC1-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC2(C)OC2C)c1=O
InChIInChI=1S/C14H19N3O4/c1-5-7-15-11(18)16(8-6-2)13(20)17(12(15)19)9-14(4)10(3)21-14/h5-6,10H,1-2,7-9H2,3-4H3
InChIKeyIYJPMZKXJFTYLA-UHFFFAOYSA-N
MW293.32 g/mol
LogP-0.28
Rot. Bonds6

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

1-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 20512050) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID20512050
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC2(C)OC2C)c1=O
InChIInChI=1S/C14H19N3O4/c1-5-7-15-11(18)16(8-6-2)13(20)17(12(15)19)9-14(4)10(3)21-14/h5-6,10H,1-2,7-9H2,3-4H3
InChIKeyIYJPMZKXJFTYLA-UHFFFAOYSA-N
XLogP-0.28
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.28
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-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 20512050) is 1-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CC2(C)OC2C)c1=O.
What is the InChIKey of 1-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is IYJPMZKXJFTYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-5-7-15-11(18)16(8-6-2)13(20)17(12(15)19)9-14(4)10(3)21-14/h5-6,10H,1-2,7-9H2,3-4H3.
What are the key properties of 1-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 293.32 g/mol, XLogP of -0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20512050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).