IMPPAT Phytochemical information: 
1-Methyluracil

1-Methyluracil
Summary

SMILES: Cn1ccc(=O)[nH]c1=O
InChI: InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)
InChIKey: XBCXJKGHPABGSD-UHFFFAOYSA-N
DeepSMILES: Cnccc=O)[nH]c6=O
Scaffold Graph/Node/Bond level: O=c1cc[nH]c(=O)[nH]1
Scaffold Graph/Node level: OC1CCNC(O)N1
Scaffold Graph level: CC1CCCC(C)C1
Functional groups: c=O; cn(C)c; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazines
ClassyFire Subclass: Pyrimidines and pyrimidine derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Purine alkaloids
Synonymous chemical names:
1-methyl-1h-pyrimidine-2,4-dione
External chemical identifiers:
CID:CID_12009; ChEBI:CHEBI:69445; ZINC:ZINC000000409298; FDASRS:4ZB2484Q0M; SureChEMBL:SCHEMBL35355; MolPort-002-470-846
Chemical structure download


1-Methyluracil
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 126.12
Log P RDKit -0.93
Topological polar surface area (Å2) RDKit 54.86
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 2
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 1
Shape complexity RDKit 0.2
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 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
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 1


1-Methyluracil
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 4
Ghose filter RDKit Failed
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 0.488108


1-Methyluracil
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