5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione

C9H13N3O6 — CID 7057780

IUPAC5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/C(CO)(CO)CO)C(=O)N1
InChIInChI=1S/C9H13N3O6/c13-2-9(3-14,4-15)10-1-5-6(16)11-8(18)12-7(5)17/h1,5,13-15H,2-4H2,(H2,11,12,16,17,18)/b10-1+
InChIKeyRAYSHHCWAOUGJK-BCTAIJSYSA-N
MW259.22 g/mol
LogP-3.24
Rot. Bonds5

About 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione

5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7057780) has the molecular formula C9H13N3O6 and a molecular weight of 259.22 g/mol. Its IUPAC name is 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7057780
Molecular FormulaC9H13N3O6
Molecular Weight259.22 g/mol
Exact Mass259.08
IUPAC Name5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/C(CO)(CO)CO)C(=O)N1
InChIInChI=1S/C9H13N3O6/c13-2-9(3-14,4-15)10-1-5-6(16)11-8(18)12-7(5)17/h1,5,13-15H,2-4H2,(H2,11,12,16,17,18)/b10-1+
InChIKeyRAYSHHCWAOUGJK-BCTAIJSYSA-N
XLogP-3.24
TPSA148.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-3.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione (CID 7057780) is 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(/C=N/C(CO)(CO)CO)C(=O)N1.
What is the InChIKey of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is RAYSHHCWAOUGJK-BCTAIJSYSA-N. The full InChI is InChI=1S/C9H13N3O6/c13-2-9(3-14,4-15)10-1-5-6(16)11-8(18)12-7(5)17/h1,5,13-15H,2-4H2,(H2,11,12,16,17,18)/b10-1+.
What are the key properties of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione?
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 259.22 g/mol, XLogP of -3.24, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7057780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).