Research chemical
CAS Number: 850745-18-5
![3-[(3,4-dichlorophenyl)methyl]-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione molecular structure, CAS 850745-18-5](/structure-images/850745-18-5.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
3733594
Exact Mass
455.09158
InChIKey
RKKPAANWABARGM-UHFFFAOYSA-N
SMILES String
Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2c1nc1n2CCCN1c1ccccc1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
3-[(3,4-dichlorophenyl)methyl]-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is identified by CAS 850745-18-5, with molecular formula C22H19Cl2N5O2, molecular weight 456.3, InChIKey RKKPAANWABARGM-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Heavy atom count
31
H-bond acceptors
7
H-bond donors
0
Rotatable bonds
3
Ring count
5
Aromatic rings
4
Topological polar surface area
65.06 Ų
Computed LogP
3.79
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
3-[(3,4-dichlorophenyl)methyl]-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CAS 850745-18-5) is maintained as a commercial cas reference with formula C22H19Cl2N5O2, molecular weight 456. 30 g/mol, PubChem CID 3733594.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.