1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione

C15H26N6O7 — CID 71110922

IUPAC1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCN1CN(C)C(=O)N(COCCn2c(=O)n(CCO)c(=O)n(CCO)c2=O)C1
InChIInChI=1S/C15H26N6O7/c1-16-9-17(2)12(24)18(10-16)11-28-8-5-21-14(26)19(3-6-22)13(25)20(4-7-23)15(21)27/h22-23H,3-11H2,1-2H3
InChIKeyRHVHKPJWXKHBEW-UHFFFAOYSA-N
MW402.41 g/mol
LogP-3.66
Rot. Bonds9

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

1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 71110922) has the molecular formula C15H26N6O7 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID71110922
Molecular FormulaC15H26N6O7
Molecular Weight402.41 g/mol
Exact Mass402.19
IUPAC Name1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCN1CN(C)C(=O)N(COCCn2c(=O)n(CCO)c(=O)n(CCO)c2=O)C1
InChIInChI=1S/C15H26N6O7/c1-16-9-17(2)12(24)18(10-16)11-28-8-5-21-14(26)19(3-6-22)13(25)20(4-7-23)15(21)27/h22-23H,3-11H2,1-2H3
InChIKeyRHVHKPJWXKHBEW-UHFFFAOYSA-N
XLogP-3.66
TPSA142.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 5-3.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione with MolForge

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Related Compounds

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
1-[2-[(3-Ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 59141671
1-[2-[(3-Ethyl-2-oxo-1,3-diazinan-1-yl)methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 59141684
2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate
CID 59245395
2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate
CID 59245440
1-(2-Ethoxyethyl)-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 59503049
1-[2-[2-[3,5-Bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 59565886
N-methyl-N-(morpholine-4-carbonyl)morpholine-4-carboxamide
CID 59684282
2-[3-ethyl-5-[2-[2-hydroxyethyl(methyl)carbamoyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate
CID 70906837
1,3-Bis(2-hydroxyethyl)-5-[2-[(5-methyl-4-oxo-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 71110921
1,3-Bis(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 71196347
1-(2-Hydroxyethyl)-3,5-bis(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 71196349

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 71110922) is 1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is CN1CN(C)C(=O)N(COCCn2c(=O)n(CCO)c(=O)n(CCO)c2=O)C1.
What is the InChIKey of 1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is RHVHKPJWXKHBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O7/c1-16-9-17(2)12(24)18(10-16)11-28-8-5-21-14(26)19(3-6-22)13(25)20(4-7-23)15(21)27/h22-23H,3-11H2,1-2H3.
What are the key properties of 1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 402.41 g/mol, XLogP of -3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dimethyl-2-oxo-1,3,5-triazinan-1-yl)methoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 71110922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).