Secondary metabolite: (E)-6-((2-amino-4,5-dimethylphenyl)imino)dihydropyrimidine-2,4,5(3h)-trione



(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



(E)-6-((2-amino-4,5-dimethylphenyl)imino)dihydropyrimidine-2,4,5(3h)-trione
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



(E)-6-((2-amino-4,5-dimethylphenyl)imino)dihydropyrimidine-2,4,5(3h)-trione
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Egan filter RDKit Good
Pfizer’s 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Number of Leadlikeness violations SwissADME 0
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.5



(E)-6-((2-amino-4,5-dimethylphenyl)imino)dihydropyrimidine-2,4,5(3h)-trione
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.27
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No




Designed by R.P. Vivek-Ananth, M Karthikeyan and Ajaya Kumar Sahoo