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

C12H12N2O3 — CID 112598766

IUPAC1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(C2C(=O)NC(=O)N(C)C2=O)cc1
InChIInChI=1S/C12H12N2O3/c1-7-3-5-8(6-4-7)9-10(15)13-12(17)14(2)11(9)16/h3-6,9H,1-2H3,(H,13,15,17)
InChIKeyYMERIKDZYOLYGK-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.79
Rot. Bonds1

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

1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 112598766) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID112598766
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(C2C(=O)NC(=O)N(C)C2=O)cc1
InChIInChI=1S/C12H12N2O3/c1-7-3-5-8(6-4-7)9-10(15)13-12(17)14(2)11(9)16/h3-6,9H,1-2H3,(H,13,15,17)
InChIKeyYMERIKDZYOLYGK-UHFFFAOYSA-N
XLogP0.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 817582
1-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 141055263
5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione
CID 115948308
5-(4-methylphenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione
CID 115948626
6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136773890
3-methyl-4-(4-methylphenyl)-1,4-dihydropyrazol-5-one
CID 604685
5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 122367157
1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 115946042
(2S,5S)-3,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 10421066
2-(1-chloroethyl)-5-(4-methylphenyl)-1H-pyrimidine-4,6-dione
CID 80656383
5-(4-methylphenyl)-1-phenylimidazolidine-2,4-dione
CID 23244322
3,5-dimethyl-2-(4-methylphenyl)imidazolidin-4-one
CID 83260782

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 112598766) is 1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(C2C(=O)NC(=O)N(C)C2=O)cc1.
What is the InChIKey of 1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YMERIKDZYOLYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-3-5-8(6-4-7)9-10(15)13-12(17)14(2)11(9)16/h3-6,9H,1-2H3,(H,13,15,17).
What are the key properties of 1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 232.24 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112598766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).