Basic information
- CAS
54798-36-6- Standard SMILES
Nc1nc(N)c2nc(CSc3ccc(Cl)cc3)cnc2n1- InChIKey
LFNKIKQKAVWYBC-UHFFFAOYSA-N- Molecular formula
- C13H11ClN6S
- Average molar mass
- 318.79 g/mol
- Monoisotopic mass
- 318.0454432
Names & identifiers
- Preferred name
- 2,4-Pteridinediamine, 6-((4-chlorophenylthio)methyl)
- IUPAC
- 6-[(4-chlorophenyl)sulfanylmethyl]pteridine-2,4-diamine
Names & synonyms
2,4-Pteridinediamine, 6-((4-chlorophenylthio)methyl)54798-36-6DTXSID102032672,4-Pteridinediamine, 6-((4-chlorophenylthio)methyl), 0.5 hydrate2,4-Pteridinediamine, 6-[(4-chlorophenylthio)methyl]2,4-Pteridinediamine, 6-[(4-chlorophenylthio)methyl], 0.5 hydrateRefChem:246902DTXCID10125758CHEMBL237876-[(4-chlorophenyl)sulfanylmethyl]pteridine-2,4-diamineLFNKIKQKAVWYBC-UHFFFAOYSA-NBDBM50050391
Show more names
2,4-Diamino-6-[4-chlorophenylthiomethyl]pteridine6-(4-Chloro-phenylsulfanylmethyl)-pteridine-2,4-diamine6-{[(4-Chlorophenyl)sulfanyl]methyl}pteridine-2,4-diamine6-([(4-Chlorophenyl)sulfanyl]methyl)-2,4-pteridinediamine #
Database identifiers
- CAS
54798-36-6- PubChem CID
- 464014
- DTXSID
DTXSID10203267- ChEMBL
CHEMBL23787
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 341
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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