5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione

C8H11N3O4 — CID 7392602

IUPAC5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/CCCO)C(=O)N1
InChIInChI=1S/C8H11N3O4/c12-3-1-2-9-4-5-6(13)10-8(15)11-7(5)14/h4-5,12H,1-3H2,(H2,10,11,13,14,15)/b9-4+
InChIKeyNFBLDNDRXYUHIS-RUDMXATFSA-N
MW213.19 g/mol
LogP-1.58
Rot. Bonds4

About 5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione

5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7392602) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7392602
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/CCCO)C(=O)N1
InChIInChI=1S/C8H11N3O4/c12-3-1-2-9-4-5-6(13)10-8(15)11-7(5)14/h4-5,12H,1-3H2,(H2,10,11,13,14,15)/b9-4+
InChIKeyNFBLDNDRXYUHIS-RUDMXATFSA-N
XLogP-1.58
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4,6-Trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid
CID 40829948
5-(2-Methoxyethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7106254
[(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
5-(3-Hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7033513
[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-(2-Methylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7278514
5-[(1,3-Dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7335128
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461036
(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-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7392602) is 5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(/C=N/CCCO)C(=O)N1.
What is the InChIKey of 5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NFBLDNDRXYUHIS-RUDMXATFSA-N. The full InChI is InChI=1S/C8H11N3O4/c12-3-1-2-9-4-5-6(13)10-8(15)11-7(5)14/h4-5,12H,1-3H2,(H2,10,11,13,14,15)/b9-4+.
What are the key properties of 5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione?
5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 213.19 g/mol, XLogP of -1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7392602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).