| CAS Number | 1383539-73-8 |
| Catalog Number | AG01EPF8(AGN-PC-3H46O5) |
| Chemical Name | 4-cyclopentyl-2-[[(2,5-dimethylphenyl)methyl]thio]-1,6-dihydro-6-oxo-5-pyrimidinecarbonitrile |
| IUPAC Name | 4-cyclopentyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1,3-diazinane-5-carbonitrile |
| InChI | InChI=1S/C19H25N3OS/c1-12-7-8-13(2)15(9-12)11-24-19-21-17(14-5-3-4-6-14)16(10-20)18(23)22-19/h7-9,14,16-17,19,21H,3-6,11H2,1-2H3,(H,22,23) |
| InChI Key | ASVGFYICKBCCBL-UHFFFAOYSA-N |
| MDL Number | MFCD27966183 |
| Molecular Formula | C19H21N3OS |
| Molecular Weight | 339.4545 |
| SMILES | N#CC1=C(C2CCCC2)NC(SCC3=CC(C)=CC=C3C)=NC1=O |
| Synonyms | 1383539-73-8,
4-cyclopentyl-2-[[(2,5-dimethylphenyl)methyl]thio]-1,6-dihydro-6-oxo-5-pyrimidinecarbonitrile,
|
| Complexity | 496 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 343.172g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 343.489g/mol |
| Monoisotopic Mass | 343.172g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 90.2A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
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