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

C16H19N3O3 — CID 7029545

IUPAC5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCC/N=C/C1C(=O)NC(=O)N(c2ccccc2C)C1=O
InChIInChI=1S/C16H19N3O3/c1-3-4-9-17-10-12-14(20)18-16(22)19(15(12)21)13-8-6-5-7-11(13)2/h5-8,10,12H,3-4,9H2,1-2H3,(H,18,20,22)/b17-10+
InChIKeyHTMDCXUQKPZIJH-LICLKQGHSA-N
MW301.35 g/mol
LogP2.06
Rot. Bonds5

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

5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7029545) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID7029545
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCC/N=C/C1C(=O)NC(=O)N(c2ccccc2C)C1=O
InChIInChI=1S/C16H19N3O3/c1-3-4-9-17-10-12-14(20)18-16(22)19(15(12)21)13-8-6-5-7-11(13)2/h5-8,10,12H,3-4,9H2,1-2H3,(H,18,20,22)/b17-10+
InChIKeyHTMDCXUQKPZIJH-LICLKQGHSA-N
XLogP2.06
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 7029545) is 5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is CCCC/N=C/C1C(=O)NC(=O)N(c2ccccc2C)C1=O.
What is the InChIKey of 5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is HTMDCXUQKPZIJH-LICLKQGHSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-4-9-17-10-12-14(20)18-16(22)19(15(12)21)13-8-6-5-7-11(13)2/h5-8,10,12H,3-4,9H2,1-2H3,(H,18,20,22)/b17-10+.
What are the key properties of 5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 301.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7029545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).