Basic information
- Standard SMILES
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C)cc4)CC3)nc21- InChIKey
HBJSEDNMLHOIOR-UHFFFAOYSA-N- Molecular formula
- C22H24N6O3S
- Average molar mass
- 452.5 g/mol
- Monoisotopic mass
- 452.16305982
Names & identifiers
- Preferred name
- 2-(4-{[(4-Methylphenyl)amino]carbonothioyl}-1-piperazinyl)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic Acid
- IUPAC
- 8-ethyl-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
Names & synonyms
CHEMBL5714872-(4-{[(4-Methylphenyl)amino]carbonothioyl}-1-piperazinyl)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic AcidSCHEMBL1811456HBJSEDNMLHOIOR-UHFFFAOYSA-NBDBM50300218STK772391AKOS0041038698-ethyl-2-{4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl}-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid8-ethyl-5-oxo-2-(4-(p-tolylcarbamothioyl)piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid8-ETHYL-5-OXO-2-[4-(4-TOLUIDINOCARBOTHIOYL)PIPERAZINO]-5,8-DIHYDROPYRIDO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID
Database identifiers
- PubChem CID
- 1944172
- ChEMBL
CHEMBL571487
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 761
Related reactions
1 records
Compound notes
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