Basic information
- CAS
174654-78-5- Standard SMILES
Nc1nc(N)c2nc(CSc3cccc(Cl)c3)cnc2n1- InChIKey
XHWJTTUZCGFEJM-UHFFFAOYSA-N- Molecular formula
- C13H11ClN6S
- Average molar mass
- 318.79 g/mol
- Monoisotopic mass
- 318.0454432
Names & identifiers
- Preferred name
- 2,4-Pteridinediamine, 6-((3-chlorophenylthio)methyl)
- IUPAC
- 6-[(3-chlorophenyl)sulfanylmethyl]pteridine-2,4-diamine
Names & synonyms
2,4-Pteridinediamine, 6-((3-chlorophenylthio)methyl)174654-78-5CHEMBL4091942,4-Pteridinediamine, 6-[(3-chlorophenylthio)methyl]6-[(3-chlorophenyl)sulfanylmethyl]pteridine-2,4-diamineDTXSID80169866BDBM500504026-(3-Chloro-phenylsulfanylmethyl)-pteridine-2,4-diamine6-{[(3-CHLOROPHENYL)SULFANYL]METHYL}PTERIDINE-2,4-DIAMINE
Database identifiers
- CAS
174654-78-5- PubChem CID
- 464015
- DTXSID
DTXSID80169866- ChEMBL
CHEMBL409194
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
- 349
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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