NPs Basic Information

Name
1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone
Molecular Formula C6H12N2O
IUPAC Name*
1,3-dimethyl-1,3-diazinan-2-one
SMILES
CN1CCCN(C1=O)C
InChI
InChI=1S/C6H12N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H2,1-2H3
InChIKey
GUVUOGQBMYCBQP-UHFFFAOYSA-N
Synonyms
7226-23-5; 1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 1,3-dimethyltetrahydropyrimidin-2(1H)-one; 1,3-dimethyl-1,3-diazinan-2-one; DMPU; Dimethylpropyleneurea; 2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-; N,N'-Dimethylpropyleneurea; N,N'-Dimethyltrimethyleneurea; N,N'-Dimethylpropylene urea; MFCD00006550; DTXSID3074575; 1,3-Dimethyltetrahydro-2(1H)-pyrimidinone; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidone; 1,3-dimethyl-3,4,5,6-tetrahydro-2[1H]-pyrimidinone; CCRIS 4322; Tetrahydro-1,3-dimethyl-1H-pyrimidin-2-one; EINECS 230-625-6; 1,3-dimethyl-3,4,5,6-tetrahydro-2 (1H)-pyrimidinone; 1,3-dimethyl-3,4,5,6-tetrahydro-2 [1H]-pyrimidinone; BRN 0110562; Tetrahydro-1,3-dimethyl-2(1H)pyrimidine; dimethylpropyl-eneurea; N,N'-Dimethylproyleneurea; EC 230-625-6; n,n-dimethyl-propylene-urea; N, N'-dimethylpropyleneurea; 1,3-dimethyl propylene urea; SCHEMBL82580; CHEMBL12284; ZINC157131; AMY12538; BCP25854; N,N'-Dimethylpropyleneurea (DMPU); STR03401; 1,3-dimethyltetrahydro-2-pyrimidone; 1,3-Dimethyl-2-oxohexahydropyrimidine; 1,3-dimethyltetrahydro-2-pyrimidinone; AKOS005145503; CS-W009128; PB47348; 1,3-dimethyl-tetrahydropyrimidin-2-one; 1,3-Dimethyl-tetrahydro-pyrimidin-2-one; 1,3-dimethyltetrahydro-2(1H)pyrimidinon; 1,3-dimethyltetrahydro-2(1H)-pyrimidone; SY002520; 1,3-dimethyl-tetrahydro -pyrimidin-2-one; 1,3-Dimethyl-tetrahydro-2(1H)-pyrimidone; 1,3-dimethyl-tetrahydro-2-1H-pyrimidinone; DB-011617; 1,3-dimethyl tetrahydropyrimidin-2(1H)-one; 1,3-dimethyltetrahydro-2-(1H)-pyrimidinone; D2014; FT-0606689; 1,3-dimethyl-3,4,5,6-tetrahydropyrimidinone; 2-PYRIMIDONE,TETRAHYDRO,1,3-DIMETHYL; EN300-82368; N,N'-DiMethyl-N,N'-triMethyleneurea (DMPU); P17490; 1,3 dimethyl 3,4,5,6-tetrahydro-2-pyrimidone; Tetrahydro-1,3-dimethyl-2(1H)pyrimidin-2-onee; 1,3-dimethyl-3,4,5,6-tetrahydro-2-pyrimidinone; 1,3-dimethyl-3,4,5,6-tetrahydropyrimidin-2-one; A837469; dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; N,N'-dimethyl -1,4,5,6-tetrahydro-2-pyrimidone; N,N'-dimethyl-1,4,5,6-tetrahydro-2-pyrimidone; Q416637; J-503925; 1,3-dimethyl-3,4,5,6-tetrahydro 2(1H) pyrimidone; 1,3-dimethyl-3,4,5,6-tetrahydro-2 (1H)-pyrimidone; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinon; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1h)pyrimdinone; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)pyrimidinone; 1,3-dimethyl-3,4,5,6-tetrahydro-2-(1H)pyrimidone; 1,3-dimethyl-3,4,5,6-tetrahydro2(1H)-pyrimidinone; 1,3-dimethyl-3,4,5,6tetrahydro-2(1H)-pyrimidinone; 1,3-di-methyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 1,3-dim-ethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 1,3-dimethyl -3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 1,3-dimethyl-2,4,5,6-tetrahydro-2(1H)-pyrimidinone; 1,3-dimethyl-3,4,5,6-tetrahydro 2 (1H)-pyrimidinone; 1,3-dimethyl-3,4,5,6-tetrahydro-2 (1h)pyrimidinone; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1 H)-pyrimidinone; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)- pyrimidinone; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrirnidinone; 1,3-dimethyl-3,4,5,6-tetrahydro-2-(1H)-pyrimidinone; 1,3-Dmethyl-3,4,5,6-Tetrahydro-2(1H)-Pyrimidinone; F0001-1844; 1,3-di- methyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 1,3-dimethyl-3,4,5, 6-tetrahydro -2(1H)-pyrimidinone; 1,3-dimethyl-3,4,5,6-tetra-hydro-(1H)-pyrimidin-2-one; 1,3-dimethyl-3,4,5,6-tetrahydro- -2-(1H)-pyrimidone; 1,3-dimethyl-3,4,5,6-tetrahydro-(1H)-pyrimidin-2-one; 1,3-dimethyl-3,4,5,6-tetrahydro-2 (1 H)-pyrimidinone; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone (DMPU); 1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone, 98%; 1,3-Dimethyl-2-oxohexahydropyrimidine, N,N'-Dimethylpropylene urea, DMPU; 1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone, absolute, over molecular sieve (H2O <=0.03%), >=99.0% (GC); LABOTEST-BB LT00848352 DMPU DIMETHYLPROPYLENE UREA DIMETHYL(1,3-)-3,4,5,6-TETRAHYDRO-2H-PYRIMIDONE 1,3-DIMET
CAS 7226-23-5
PubChem CID 81646
ChEMBL ID CHEMBL12284
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Diazines
        • Subclass: Pyrimidines and pyrimidin
          • Direct Parent: Pyrimidones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 128.17 ALogp: -0.1
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 23.6 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.472

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.526 MDCK Permeability: 0.00000891
Pgp-inhibitor: 0 Pgp-substrate: 0.127
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.103
30% Bioavailability (F30%): 0.932

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.979 Plasma Protein Binding (PPB): 15.23%
Volume Distribution (VD): 1.019 Fu: 76.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.084 CYP1A2-substrate: 0.59
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.919
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.359
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.723
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.209

ADMET: Excretion

Clearance (CL): 7.195 Half-life (T1/2): 0.921

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.078
Drug-inuced Liver Injury (DILI): 0.118 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.044 Maximum Recommended Daily Dose: 0.052
Skin Sensitization: 0.273 Carcinogencity: 0.115
Eye Corrosion: 0.056 Eye Irritation: 0.468
Respiratory Toxicity: 0.062
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001020 0.263 D0E1XL 0.217
ENC000895 0.243 D06RCB 0.216
ENC000244 0.222 D0Q4YK 0.214
ENC001302 0.220 D00ETS 0.186
ENC001349 0.217 D0M1VC 0.181
ENC005207 0.216 D05QIM 0.180
ENC000820 0.216 D0I0DS 0.180
ENC001901 0.216 D0F8RA 0.180
ENC005409 0.216 D0H1QY 0.178
ENC005973 0.216 D0WO8W 0.175
*Note: the compound similarity was calculated by RDKIT.