1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione

C18H21N3O6 — CID 18432057

IUPAC1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CC(=O)C(C)n1c(=O)n(C(C)C(=O)C=C)c(=O)n(C(C)C(=O)C=C)c1=O
InChIInChI=1S/C18H21N3O6/c1-7-13(22)10(4)19-16(25)20(11(5)14(23)8-2)18(27)21(17(19)26)12(6)15(24)9-3/h7-12H,1-3H2,4-6H3
InChIKeyGSMKBPCANVKFHW-UHFFFAOYSA-N
MW375.38 g/mol
LogP0.12
Rot. Bonds9

About 1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 18432057) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione
PubChem CID18432057
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CC(=O)C(C)n1c(=O)n(C(C)C(=O)C=C)c(=O)n(C(C)C(=O)C=C)c1=O
InChIInChI=1S/C18H21N3O6/c1-7-13(22)10(4)19-16(25)20(11(5)14(23)8-2)18(27)21(17(19)26)12(6)15(24)9-3/h7-12H,1-3H2,4-6H3
InChIKeyGSMKBPCANVKFHW-UHFFFAOYSA-N
XLogP0.12
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione (CID 18432057) is 1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione is C=CC(=O)C(C)n1c(=O)n(C(C)C(=O)C=C)c(=O)n(C(C)C(=O)C=C)c1=O.
What is the InChIKey of 1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is GSMKBPCANVKFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-7-13(22)10(4)19-16(25)20(11(5)14(23)8-2)18(27)21(17(19)26)12(6)15(24)9-3/h7-12H,1-3H2,4-6H3.
What are the key properties of 1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 375.38 g/mol, XLogP of 0.12, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 18432057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).