SJ-3366
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Basic information
- CAS
195720-26-4- Standard SMILES
CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O- InChIKey
BEMROAADXJFLBI-UHFFFAOYSA-N- Molecular formula
- C21H24N2O3
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.17869263
Names & identifiers
- Preferred name
- SJ-3366
- IUPAC
- 1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
- English name
- SJ-3366
- Molecular formula
- C21H24N2O3
- Molecular weight
- 352.43
Names & synonyms
SJ-3366195720-26-4Sj3366WXZ5ZJ7HGJ1-(3-Cyclopenten-1-yl)methyl-6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-pyrimidinedioneRefChem:2030001-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dioneUNII-WXZ5ZJ7HGJIQP 0410IQP-04101-[(Cyclopent-3-en-1-yl)methyl]-5-ethyl-6-(3,5-dimethylbenzoyl)-2,4-pyrimidinedioneCHEMBL559468
Show more names
1-(3-Cyclopenten-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethyl-2,4(1H,3H)-pyrimidinedione1-(cyclopent-3-enylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4(1H,3H)-dione2,4(1H,3H)-Pyrimidinedione, 1-(3-cyclopenten-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethyl-1-(Cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethyl-pyrimidine-2,4-dioneBEMROAADXJFLBI-UHFFFAOYSA-NSCHEMBL675478orb1702801DTXSID50332984
Database identifiers
- CAS
195720-26-4- PubChem CID
- 474597
- DTXSID
DTXSID50332984- ChEMBL
CHEMBL559468- UNII
- WXZ5ZJ7HGJ
- Nikkaji
- J1.477.851I
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 646
Physicochemical properties
- Melting point
- 216 · 216-217 °C
- Density
- 1.18 · 1.180±0.06 g/cm3(Predicted)
- pka
- 8.95 · 8.95±0.40(Predicted)
- FDA UNII
- 5 ZJ7HGJ · WXZ5ZJ7HGJ
Chemistry & industry
Applications
UsesSJ-3366 (IQP-0410) is a potent inhibitor of HIV nonnucleoside reverse transcriptase[1]. SJ-3366 (IQP-0410) inhibits HIV at sub-nanomolar concentrations primarily through a typical non-nucleoside mechanism[2].
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Related reactions
3 records
Compound notes
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