1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione

C8H13N3O3 — CID 21400289

IUPAC1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)[nH]c(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C8H13N3O3/c1-8(2,3)11-6(13)9-5(12)10(4)7(11)14/h1-4H3,(H,9,12,13)
InChIKeyYILPGFVYNUKSEF-UHFFFAOYSA-N
MW199.21 g/mol
LogP-1.01
Rot. Bonds

About 1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione

1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 21400289) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione
PubChem CID21400289
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)[nH]c(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C8H13N3O3/c1-8(2,3)11-6(13)9-5(12)10(4)7(11)14/h1-4H3,(H,9,12,13)
InChIKeyYILPGFVYNUKSEF-UHFFFAOYSA-N
XLogP-1.01
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-3-methyl-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-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione (CID 21400289) is 1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)[nH]c(=O)n(C(C)(C)C)c1=O.
What is the InChIKey of 1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is YILPGFVYNUKSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-8(2,3)11-6(13)9-5(12)10(4)7(11)14/h1-4H3,(H,9,12,13).
What are the key properties of 1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione?
1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 199.21 g/mol, XLogP of -1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 21400289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).