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

C14H23N5O8 — CID 71110921

IUPAC1,3-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
SMILESCN1COCN(COCCn2c(=O)n(CCO)c(=O)n(CCO)c2=O)C1=O
InChIInChI=1S/C14H23N5O8/c1-15-8-27-10-16(11(15)22)9-26-7-4-19-13(24)17(2-5-20)12(23)18(3-6-21)14(19)25/h20-21H,2-10H2,1H3
InChIKeyCDVPCYLQZYCKKN-UHFFFAOYSA-N
MW389.37 g/mol
LogP-3.57
Rot. Bonds9

About 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

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 (PubChem CID 71110921) has the molecular formula C14H23N5O8 and a molecular weight of 389.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID71110921
Molecular FormulaC14H23N5O8
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Name1,3-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
SMILESCN1COCN(COCCn2c(=O)n(CCO)c(=O)n(CCO)c2=O)C1=O
InChIInChI=1S/C14H23N5O8/c1-15-8-27-10-16(11(15)22)9-26-7-4-19-13(24)17(2-5-20)12(23)18(3-6-21)14(19)25/h20-21H,2-10H2,1H3
InChIKeyCDVPCYLQZYCKKN-UHFFFAOYSA-N
XLogP-3.57
TPSA148.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 5-3.57
H-Bond Donors ≤ 52
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 1,3-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1COCN(COCCn2c(=O)n(CCO)c(=O)n(CCO)c2=O)C1=O.
What is the InChIKey of 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?
The InChIKey is CDVPCYLQZYCKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O8/c1-15-8-27-10-16(11(15)22)9-26-7-4-19-13(24)17(2-5-20)12(23)18(3-6-21)14(19)25/h20-21H,2-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 389.37 g/mol, XLogP of -3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71110921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).