IMPPAT Phytochemical information: 
2,6,8-Trimethylpyrido[3,4-d]pyrimidin-4(1H)-one
2,6,8-Trimethylpyrido[3,4-d]pyrimidin-4(1H)-one
Summary

SMILES: Cc1nc(C)c2c(c1)c(=O)[nH]c(n2)C
InChI: InChI=1S/C10H11N3O/c1-5-4-8-9(6(2)11-5)12-7(3)13-10(8)14/h4H,1-3H3,(H,12,13,14)
InChIKey: FIDWRZHJVOJWHR-UHFFFAOYSA-N
DeepSMILES: CcncC)ccc6)c=O)[nH]cn6)C
Scaffold Graph/Node/Bond level: O=c1[nH]cnc2cnccc12
Scaffold Graph/Node level: OC1NCNC2CNCCC12
Scaffold Graph level: CC1CCCC2CCCCC12
Functional groups: c=O; cnc; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyridopyrimidines
ClassyFire Subclass: Pyrido[3,4-d]pyrimidines
NP Classifier Biosynthetic pathway: Alkaloids|Amino acids and Peptides
NP Classifier Superclass: Tetramate alkaloids|Peptide alkaloids
NP Classifier Class: Pyrazine and Piperazine alkaloids
Synonymous chemical names:
2,6,8-trimethylpyrido[3,4-d]pyrimidin-4(3h)-one
External chemical identifiers:
CID:CID_135679867
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,6,8-Trimethylpyrido[3,4-d]pyrimidin-4(1H)-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 189.22
Log P RDKit 1.24
Topological polar surface area (Å2) RDKit 58.64
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 3
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 7
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.3
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
2,6,8-Trimethylpyrido[3,4-d]pyrimidin-4(1H)-one
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
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.67796
2,6,8-Trimethylpyrido[3,4-d]pyrimidin-4(1H)-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.16
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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