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

C11H17N3O5 — CID 7335129

IUPAC5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/C(C)(CO)CO)C(=O)N(C)C1=O
InChIInChI=1S/C11H17N3O5/c1-11(5-15,6-16)12-4-7-8(17)13(2)10(19)14(3)9(7)18/h4,7,15-16H,5-6H2,1-3H3/b12-4+
InChIKeyKXMYGYLLQNYSKM-UUILKARUSA-N
MW271.27 g/mol
LogP-1.53
Rot. Bonds4

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

5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 7335129) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID7335129
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/C(C)(CO)CO)C(=O)N(C)C1=O
InChIInChI=1S/C11H17N3O5/c1-11(5-15,6-16)12-4-7-8(17)13(2)10(19)14(3)9(7)18/h4,7,15-16H,5-6H2,1-3H3/b12-4+
InChIKeyKXMYGYLLQNYSKM-UUILKARUSA-N
XLogP-1.53
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium
CID 6984225
(5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
CID 6984226
[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
CID 7057779
5-[[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7057780
5-[(1,3-Dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7335128
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7369861
(5S)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7462009
(5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7474404

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 7335129) is 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(/C=N/C(C)(CO)CO)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is KXMYGYLLQNYSKM-UUILKARUSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-11(5-15,6-16)12-4-7-8(17)13(2)10(19)14(3)9(7)18/h4,7,15-16H,5-6H2,1-3H3/b12-4+.
What are the key properties of 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 271.27 g/mol, XLogP of -1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7335129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).