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

C20H35N5O8 — CID 91295934

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

1-(2-hydroxyethyl)-3-[2-[[5-(2-methylpropyl)-4-oxo-1,3,5-oxadiazinan-3-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 91295934) has the molecular formula C20H35N5O8 and a molecular weight of 473.53 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[2-[[5-(2-methylpropyl)-4-oxo-1,3,5-oxadiazinan-3-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-[[5-(2-methylpropyl)-4-oxo-1,3,5-oxadiazinan-3-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 91295934
• Molecular Formula: C20H35N5O8
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.25
• IUPAC Name: 1-(2-hydroxyethyl)-3-[2-[[5-(2-methylpropyl)-4-oxo-1,3,5-oxadiazinan-3-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
• SMILES: CC(C)CN1COCN(COCCn2c(=O)n(CCO)c(=O)n(CCOC(C)C)c2=O)C1=O
• InChI: InChI=1S/C20H35N5O8/c1-15(2)11-21-12-32-14-22(17(21)27)13-31-9-6-24-18(28)23(5-8-26)19(29)25(20(24)30)7-10-33-16(3)4/h15-16,26H,5-14H2,1-4H3
• InChIKey: JJZRFDUWEUURRM-UHFFFAOYSA-N
• XLogP: -1.11
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[5-(2-methylpropyl)-4-oxo-1,3,5-oxadiazinan-3-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-(2-methylpropyl)-4-oxo-1,3,5-oxadiazinan-3-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 91295934) is 1-(2-hydroxyethyl)-3-[2-[[5-(2-methylpropyl)-4-oxo-1,3,5-oxadiazinan-3-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-(2-methylpropyl)-4-oxo-1,3,5-oxadiazinan-3-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-(2-methylpropyl)-4-oxo-1,3,5-oxadiazinan-3-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione is CC(C)CN1COCN(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-(2-methylpropyl)-4-oxo-1,3,5-oxadiazinan-3-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?

The InChIKey is JJZRFDUWEUURRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O8/c1-15(2)11-21-12-32-14-22(17(21)27)13-31-9-6-24-18(28)23(5-8-26)19(29)25(20(24)30)7-10-33-16(3)4/h15-16,26H,5-14H2,1-4H3.

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

1-(2-hydroxyethyl)-3-[2-[[5-(2-methylpropyl)-4-oxo-1,3,5-oxadiazinan-3-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 473.53 g/mol, XLogP of -1.11, 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-(2-methylpropyl)-4-oxo-1,3,5-oxadiazinan-3-yl]methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 91295934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).