1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione

C16H27N5O8 — CID 59141663

IUPAC1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCN1COCN(COCCn2c(=O)n(CCO)c(=O)n(CCOC)c2=O)C1=O
InChIInChI=1S/C16H27N5O8/c1-3-17-10-29-12-18(13(17)23)11-28-9-6-21-15(25)19(4-7-22)14(24)20(16(21)26)5-8-27-2/h22H,3-12H2,1-2H3
InChIKeyDPHRJSXGBUSTEN-UHFFFAOYSA-N
MW417.42 g/mol
LogP-2.53
Rot. Bonds11

About 1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione

1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 59141663) has the molecular formula C16H27N5O8 and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID59141663
Molecular FormulaC16H27N5O8
Molecular Weight417.42 g/mol
Exact Mass417.19
IUPAC Name1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCN1COCN(COCCn2c(=O)n(CCO)c(=O)n(CCOC)c2=O)C1=O
InChIInChI=1S/C16H27N5O8/c1-3-17-10-29-12-18(13(17)23)11-28-9-6-21-15(25)19(4-7-22)14(24)20(16(21)26)5-8-27-2/h22H,3-12H2,1-2H3
InChIKeyDPHRJSXGBUSTEN-UHFFFAOYSA-N
XLogP-2.53
TPSA137.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 59141663) is 1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione is CCN1COCN(COCCn2c(=O)n(CCO)c(=O)n(CCOC)c2=O)C1=O.
What is the InChIKey of 1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DPHRJSXGBUSTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O8/c1-3-17-10-29-12-18(13(17)23)11-28-9-6-21-15(25)19(4-7-22)14(24)20(16(21)26)5-8-27-2/h22H,3-12H2,1-2H3.
What are the key properties of 1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione?
1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 417.42 g/mol, XLogP of -2.53, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-ethyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59141663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).