8-(4-chlorophenyl)-1-methyl-9-(2-phenylethyl)-3,9-dihydro-1H-purine-2,6-dione
Basic information
- CAS
61080-57-7- Standard SMILES
Cn1c(=O)[nH]c2c(nc(-c3ccc(Cl)cc3)n2CCc2ccccc2)c1=O- InChIKey
NJOJAKUYWMMTKI-UHFFFAOYSA-N- Molecular formula
- C20H17ClN4O2
- Average molar mass
- 380.8 g/mol
- Monoisotopic mass
- 380.1040035
Names & identifiers
- Preferred name
- 8-(4-chlorophenyl)-1-methyl-9-(2-phenylethyl)-3,9-dihydro-1H-purine-2,6-dione
- IUPAC
- 8-(4-chlorophenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione
Names & synonyms
61080-57-78-(4-chlorophenyl)-1-methyl-9-(2-phenylethyl)-3,9-dihydro-1H-purine-2,6-dione8-(4-chlorophenyl)-1-methyl-9-phenethyl-1H-purine-2,6(3H,9H)-dione8-(4-CHLOROPHENYL)-1-METHYL-9-(2-PHENYLETHYL)-3H-PURINE-2,6-DIONENSC282732Cambridge id 5735068Oprea1_800556DTXSID80976572STK169395AKOS005409456NSC-282732NCGC00292205-01
Show more names
AB01229991-02SR-01000432344SR-01000432344-18-(4-Chlorophenyl)-2-hydroxy-1-methyl-9-(2-phenylethyl)-1,9-dihydro-6H-purin-6-one5735-06-8
Database identifiers
- CAS
61080-57-7- PubChem CID
- 323338
- DTXSID
DTXSID80976572
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 560
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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