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

C12H12N4O3 — CID 5368796

IUPAC5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\Nc1ccccc1)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H12N4O3/c1-7(15-16-8-5-3-2-4-6-8)9-10(17)13-12(19)14-11(9)18/h2-6,9,16H,1H3,(H2,13,14,17,18,19)/b15-7+
InChIKeyCLGDLPJJLCZGQX-VIZOYTHASA-N
MW260.25 g/mol
LogP0.46
Rot. Bonds3

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

5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 5368796) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID5368796
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\Nc1ccccc1)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H12N4O3/c1-7(15-16-8-5-3-2-4-6-8)9-10(17)13-12(19)14-11(9)18/h2-6,9,16H,1H3,(H2,13,14,17,18,19)/b15-7+
InChIKeyCLGDLPJJLCZGQX-VIZOYTHASA-N
XLogP0.46
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.46
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 5368796) is 5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is C/C(=N\Nc1ccccc1)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is CLGDLPJJLCZGQX-VIZOYTHASA-N. The full InChI is InChI=1S/C12H12N4O3/c1-7(15-16-8-5-3-2-4-6-8)9-10(17)13-12(19)14-11(9)18/h2-6,9,16H,1H3,(H2,13,14,17,18,19)/b15-7+.
What are the key properties of 5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 260.25 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-anilino-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5368796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).