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

C11H15N3O4 — CID 7461005

IUPAC5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CCO)C1=O
InChIInChI=1S/C11H15N3O4/c1-3-5-14-10(17)8(7(2)12-4-6-15)9(16)13-11(14)18/h3,8,15H,1,4-6H2,2H3,(H,13,16,18)/b12-7+
InChIKeyBLROINYFFDMLFQ-KPKJPENVSA-N
MW253.26 g/mol
LogP-0.68
Rot. Bonds5

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

5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 7461005) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID7461005
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CCO)C1=O
InChIInChI=1S/C11H15N3O4/c1-3-5-14-10(17)8(7(2)12-4-6-15)9(16)13-11(14)18/h3,8,15H,1,4-6H2,2H3,(H,13,16,18)/b12-7+
InChIKeyBLROINYFFDMLFQ-KPKJPENVSA-N
XLogP-0.68
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 7461005) is 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(/C(C)=N/CCO)C1=O.
What is the InChIKey of 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BLROINYFFDMLFQ-KPKJPENVSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-3-5-14-10(17)8(7(2)12-4-6-15)9(16)13-11(14)18/h3,8,15H,1,4-6H2,2H3,(H,13,16,18)/b12-7+.
What are the key properties of 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 253.26 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).