1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione

C21H38N6O7 — CID 91474877

IUPAC1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)CN1CN(C)CN(COCCn2c(=O)n(CCO)c(=O)n(CCOC(C)C)c2=O)C1=O
InChIInChI=1S/C21H38N6O7/c1-16(2)12-23-13-22(5)14-24(18(23)29)15-33-10-7-26-19(30)25(6-9-28)20(31)27(21(26)32)8-11-34-17(3)4/h16-17,28H,6-15H2,1-5H3
InChIKeyYVJOWLRVOBYCHN-UHFFFAOYSA-N
MW486.57 g/mol
LogP-1.20
Rot. Bonds13

About 1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione

1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 91474877) has the molecular formula C21H38N6O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID91474877
Molecular FormulaC21H38N6O7
Molecular Weight486.57 g/mol
Exact Mass486.28
IUPAC Name1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)CN1CN(C)CN(COCCn2c(=O)n(CCO)c(=O)n(CCOC(C)C)c2=O)C1=O
InChIInChI=1S/C21H38N6O7/c1-16(2)12-23-13-22(5)14-24(18(23)29)15-33-10-7-26-19(30)25(6-9-28)20(31)27(21(26)32)8-11-34-17(3)4/h16-17,28H,6-15H2,1-5H3
InChIKeyYVJOWLRVOBYCHN-UHFFFAOYSA-N
XLogP-1.20
TPSA131.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 5-1.20
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-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 91474877) is 1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione is CC(C)CN1CN(C)CN(COCCn2c(=O)n(CCO)c(=O)n(CCOC(C)C)c2=O)C1=O.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is YVJOWLRVOBYCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O7/c1-16(2)12-23-13-22(5)14-24(18(23)29)15-33-10-7-26-19(30)25(6-9-28)20(31)27(21(26)32)8-11-34-17(3)4/h16-17,28H,6-15H2,1-5H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?
1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 486.57 g/mol, XLogP of -1.20, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[2-[[5-methyl-3-(2-methylpropyl)-2-oxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 91474877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).