Basic information
- CAS
149950-61-8- Standard SMILES
CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O- InChIKey
NVGVZWUORYLPAL-UHFFFAOYSA-N- Molecular formula
- C19H26N2O3
- Average molar mass
- 330.4 g/mol
- Monoisotopic mass
- 330.1943427
Overview
6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracil is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxymethyl, isopropyl, and 3,5-dimethylbenzyl groups, respectively. It is functionally related to a uracil.
Names & identifiers
- Preferred name
- 6-(3,5-Dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracil
- IUPAC
- 6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
- English name
- 2,4(1H,3H)-Pyrimidinedione, 6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-(1-methylethyl)-
- Molecular formula
- C19H26N2O3
- Molecular weight
- 330.42
Names & synonyms
6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracilCHEBI:427026-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dioneRefChem:539253GCA186gca-186I-EBU-dM149950-61-8CHEMBL3191396-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(1-methylethyl)uracil
Show more names
IEBUdMGCA 186I EBU dM2,4(1H,3H)-Pyrimidinedione, 6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-(1-methylethyl)-
6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dioneorb1703427SCHEMBL23752310DTXSID301119722GLXC-05412BDBM50032238AKOS040745810DB07820
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 503
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
LogP3.46
Physicochemical properties
- Density
- 1.104 · 1.104±0.06 g/cm3(Predicted)
- pka
- 9.37 · 9.37±0.40(Predicted)
Chemistry & industry
Applications
DescriptionGCA-186 is a potent non-nucleoside inhibitor of HIV-1 reverse transcriptase.
UsesGCA-186 is a potent anti-HIV-1 agent. GCA-186 is highly active against both wild type and mutated HIV-1 strains with EC50s of 1, 180, 1, and 40 nM for IIIB, IIIB-R(Y181C), NL4-3 and NL4-3K103N of HIV-1 strains, respectively[1].
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: 6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracil is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxymethyl, isopropyl, and 3,5-dimethylbenzyl groups, respectively. It is functionally related to a uracil.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…