IMPPAT Phytochemical information: 
3,6-Dimethyl-1-(4-morpholin-4-yl-butyl)-1H-pyrimidine-2,4-dione
3,6-Dimethyl-1-(4-morpholin-4-yl-butyl)-1H-pyrimidine-2,4-dione
Summary

SMILES: Cn1c(=O)cc(n(c1=O)CCCCN1CCOCC1)C
InChI: InChI=1S/C14H23N3O3/c1-12-11-13(18)15(2)14(19)17(12)6-4-3-5-16-7-9-20-10-8-16/h11H,3-10H2,1-2H3
InChIKey: TZCIMTVWDHJLKQ-UHFFFAOYSA-N
DeepSMILES: Cnc=O)ccnc6=O))CCCCNCCOCC6)))))))))))C
Scaffold Graph/Node/Bond level: O=c1ccn(CCCCN2CCOCC2)c(=O)[nH]1
Scaffold Graph/Node level: OC1CCN(CCCCN2CCOCC2)C(O)N1
Scaffold Graph level: CC1CCC(CCCCC2CCCCC2)C(C)C1
Functional groups: cn(C)c; c=O; CN(C)C; COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazines
ClassyFire Subclass: Pyrimidines and pyrimidine derivatives
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
hexahydro-3,6-dimethyl-1-(4-morpholinobutyl)- pyrimidine-2,4 dione
External chemical identifiers:
CID:CID_567606; ZINC:ZINC000019855700; MolPort-001-903-733
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
3,6-Dimethyl-1-(4-morpholin-4-yl-butyl)-1H-pyrimidine-2,4-dione
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 281.36
Log P RDKit -0.03
Topological polar surface area (Å2) RDKit 56.47
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 6
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 4
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.71
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
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
3,6-Dimethyl-1-(4-morpholin-4-yl-butyl)-1H-pyrimidine-2,4-dione
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.71
3,6-Dimethyl-1-(4-morpholin-4-yl-butyl)-1H-pyrimidine-2,4-dione
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.92
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No