1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione

C14H21N5O5 — CID 130217574

IUPAC1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione
SMILESCN1C(=O)N(CCCCCCn2c(=O)n(C)c(=O)n(C)c2=O)C1=O
InChIInChI=1S/C14H21N5O5/c1-15-10(20)16(2)12(22)18(11(15)21)8-6-4-5-7-9-19-13(23)17(3)14(19)24/h4-9H2,1-3H3
InChIKeyWTFHPTAUFUEURP-UHFFFAOYSA-N
MW339.35 g/mol
LogP-0.71
Rot. Bonds7

About 1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione

1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 130217574) has the molecular formula C14H21N5O5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID130217574
Molecular FormulaC14H21N5O5
Molecular Weight339.35 g/mol
Exact Mass339.15
IUPAC Name1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione
SMILESCN1C(=O)N(CCCCCCn2c(=O)n(C)c(=O)n(C)c2=O)C1=O
InChIInChI=1S/C14H21N5O5/c1-15-10(20)16(2)12(22)18(11(15)21)8-6-4-5-7-9-19-13(23)17(3)14(19)24/h4-9H2,1-3H3
InChIKeyWTFHPTAUFUEURP-UHFFFAOYSA-N
XLogP-0.71
TPSA106.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione (CID 130217574) is 1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione is CN1C(=O)N(CCCCCCn2c(=O)n(C)c(=O)n(C)c2=O)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is WTFHPTAUFUEURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O5/c1-15-10(20)16(2)12(22)18(11(15)21)8-6-4-5-7-9-19-13(23)17(3)14(19)24/h4-9H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione?
1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 339.35 g/mol, XLogP of -0.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[6-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)hexyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 130217574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).