5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

C8H11N3O4 — CID 7474301

IUPAC5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\CCO)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H11N3O4/c1-4(9-2-3-12)5-6(13)10-8(15)11-7(5)14/h5,12H,2-3H2,1H3,(H2,10,11,13,14,15)/b9-4+
InChIKeyKSMBMLVUCVHQSI-RUDMXATFSA-N
MW213.19 g/mol
LogP-1.58
Rot. Bonds3

About 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7474301) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7474301
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\CCO)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H11N3O4/c1-4(9-2-3-12)5-6(13)10-8(15)11-7(5)14/h5,12H,2-3H2,1H3,(H2,10,11,13,14,15)/b9-4+
InChIKeyKSMBMLVUCVHQSI-RUDMXATFSA-N
XLogP-1.58
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[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-(C,N-dimethylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
CID 7336448
2-[1-(2,4,6-Trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate
CID 7365203
2-[1-(2,4,6-Trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid
CID 7365204
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7369861
1-cyclohexyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7460984
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461005
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461036
(5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461170
5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461419

Frequently Asked Questions

What is the IUPAC name of 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7474301) is 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is C/C(=N\CCO)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is KSMBMLVUCVHQSI-RUDMXATFSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-4(9-2-3-12)5-6(13)10-8(15)11-7(5)14/h5,12H,2-3H2,1H3,(H2,10,11,13,14,15)/b9-4+.
What are the key properties of 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 213.19 g/mol, XLogP of -1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7474301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).