Secondary metabolite: (E)-6-((2-amino-4,5-dimethylphenyl)imino)dihydropyrimidine-2,4,5(3h)-trione Summary Molecular formula: C12H12N4O3
SMILES: O=C1NC(=O)C(=O)/C(=N/c2cc(C)c(cc2N)C)/N1 InChI: InChI=1S/C12H12N4O3/c1-5-3-7(13)8(4-6(5)2)14-10-9(17)11(18)16-12(19)15-10/h3-4H,13H2,1-2H3,(H2,14,15,16,18,19) InChIKey: YTTLBEKULJETJA-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Benzenoids Class: Benzene and substituted derivatives
Sub class: Xylenes
Synonymous chemical names: (e)-6-((2-amino-4,5-dimethylphenyl)imino)dihydropyrimidine-2,4,5(3h)-trione
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 260.25 Log P RDKit 0.32 Topological polar surface area (Å2 ) RDKit 113.65 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 12 Number of heavy atoms RDKit 19 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 4 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 0 Stereochemical complexity RDKit 0 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 2 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.17 Shape complexity RDKit 0.17 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 2 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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