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

C21H37N5O7 — CID 90922620

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

1-(2-hydroxyethyl)-3-[2-[[3-(2-methylpropyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 90922620) has the molecular formula C21H37N5O7 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[2-[[3-(2-methylpropyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(2-hydroxyethyl)-3-[2-[[3-(2-methylpropyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 90922620
• Molecular Formula: C21H37N5O7
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.27
• IUPAC Name: 1-(2-hydroxyethyl)-3-[2-[[3-(2-methylpropyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
• SMILES: CC(C)CN1CCCN(COCCn2c(=O)n(CCO)c(=O)n(CCOC(C)C)c2=O)C1=O
• InChI: InChI=1S/C21H37N5O7/c1-16(2)14-22-6-5-7-23(18(22)28)15-32-12-9-25-19(29)24(8-11-27)20(30)26(21(25)31)10-13-33-17(3)4/h16-17,27H,5-15H2,1-4H3
• InChIKey: WNWQBXDSVGVRJA-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[2-[[3-(2-methylpropyl)-2-oxo-1,3-diazinan-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-[[3-(2-methylpropyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 90922620) is 1-(2-hydroxyethyl)-3-[2-[[3-(2-methylpropyl)-2-oxo-1,3-diazinan-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-[[3-(2-methylpropyl)-2-oxo-1,3-diazinan-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-[[3-(2-methylpropyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione is CC(C)CN1CCCN(COCCn2c(=O)n(CCO)c(=O)n(CCOC(C)C)c2=O)C1=O.

What is the InChIKey of 1-(2-hydroxyethyl)-3-[2-[[3-(2-methylpropyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?

The InChIKey is WNWQBXDSVGVRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O7/c1-16(2)14-22-6-5-7-23(18(22)28)15-32-12-9-25-19(29)24(8-11-27)20(30)26(21(25)31)10-13-33-17(3)4/h16-17,27H,5-15H2,1-4H3.

What are the key properties of 1-(2-hydroxyethyl)-3-[2-[[3-(2-methylpropyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?

1-(2-hydroxyethyl)-3-[2-[[3-(2-methylpropyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 471.56 g/mol, XLogP of -0.65, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxyethyl)-3-[2-[[3-(2-methylpropyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 90922620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).