8-(4-chlorophenyl)-1,9-dimethyl-3H-purine-2,6-dione

HCID 323337

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Basic information

CAS: 29220-28-8
Standard SMILES: Cn1c(=O)[nH]c2c(nc(-c3ccc(Cl)cc3)n2C)c1=O
InChIKey: OCVOFFXSXLBDQP-UHFFFAOYSA-N
Molecular formula: C13H11ClN4O2
Average molar mass: 290.7 g/mol
Monoisotopic mass: 290.0570533

Names & identifiers

Preferred name: 8-(4-chlorophenyl)-1,9-dimethyl-3H-purine-2,6-dione
IUPAC: 8-(4-chlorophenyl)-1,9-dimethyl-3H-purine-2,6-dione

Names & synonyms

MLS00120641929220-28-8SMR0005141238-(4-Chloro-phenyl)-1,9-dimethyl-3,9-dihydro-purine-2,6-dione8-(4-chlorophenyl)-1,9-dimethyl-3H-purine-2,6-dioneNSC282731Oprea1_748654cid_323337CHEMBL1333849BDBM75190DTXSID50314407HMS2852K06

Show more names

STK397055AKOS000715016NSC-2827318-(4-chlorophenyl)-1,9-dimethyl-xanthineDS-002976ST50002658SR-01000322765SR-01000322765-1

Database identifiers

CAS: 29220-28-8
PubChem CID: 323337
DTXSID: DTXSID50314407
ChEMBL: CHEMBL1333849

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 67.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 20
Formal charge: 0
Complexity: 425

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