4,6-Diamino-1,2-dihydro-2,2-dimethyl-1-(4-phenylthiomethylphenyl)-1,3,5-triazine
Basic information
- CAS
87739-93-3- Standard SMILES
CC1(C)N=C(N)N=C(N)N1c1ccc(CSc2ccccc2)cc1- InChIKey
OBTLMBWEMHGRBX-UHFFFAOYSA-N- Molecular formula
- C18H21N5S
- Average molar mass
- 339.5 g/mol
- Monoisotopic mass
- 339.15176686
Names & identifiers
- Preferred name
- 4,6-Diamino-1,2-dihydro-2,2-dimethyl-1-(4-phenylthiomethylphenyl)-1,3,5-triazine
- IUPAC
- 6,6-dimethyl-1-[4-(phenylsulfanylmethyl)phenyl]-1,3,5-triazine-2,4-diamine
- English name
- 4,6-Diamino-1,2-dihydro-2,2-dimethyl-1-(4-phenylthiomethylphenyl)-1,3, 5-triazine
- Molecular weight
- 0
Names & synonyms
4,6-Dddppt87739-93-34,6-Diamino-1,2-dihydro-2,2-dimethyl-1-(4-phenylthiomethylphenyl)-1,3,5-triazineDTXSID50236599RefChem:96610DTXCID30159090CHEMBL31004BDBM504050886,6-Dimethyl-1-{4-[(phenylsulfanyl)methyl]phenyl}-1,6-dihydro-1,3,5-triazine-2,4-diamine4,6-Diamino-1,2-dihydro-2,2-dimethyl-1-(4-phenylthiomethylphenyl)-1,3, 5-triazine
Database identifiers
- CAS
87739-93-3- PubChem CID
- 137346
- DTXSID
DTXSID50236599- ChEMBL
CHEMBL31004
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 488
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Inhibitors of the enzyme, dihydrofolate reductase (TETRAHYDROFOLATE DEHYDROGENASE), which converts dihydrofolate (FH2) to tetrahydrofolate (FH4). They are frequently used in cancer chemotherapy. (From AMA, Drug Evaluations Annual, 1994, p2033)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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