Baker's Antifolante
Basic information
- CAS
41191-04-2- Standard SMILES
CN(C)C(=O)c1cccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)c1- InChIKey
WJHBDAIAIDOONY-UHFFFAOYSA-N- Molecular formula
- C21H25ClN6O2
- Average molar mass
- 428.9 g/mol
- Monoisotopic mass
- 428.1727518
Names & identifiers
- Preferred name
- Baker's Antifolante
- IUPAC
- 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]-N,N-dimethylbenzamide
Names & synonyms
CHEMBL6666Baker's AntifolanteNeuro_000073SCHEMBL6455216WJHBDAIAIDOONY-UHFFFAOYSA-NBDBM50407725NCI60_000875(3-{[4-(4,6-Diamino-2,2-dimethyl(1,3,5-triazinyl))-2-chlorophenoxy]methyl}phenyl)-N,N-dimethylcarboxamide.alpha.-(2-Chloro-4-(4,6-diamino-2,2-dimethyl-s-triazin-1(2H)-yl)-phenoxy)-N,N-dimethyl-m-toluamide3-((2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy)methyl)-N,N-dimethylbenzamide3-([4-(4-Amino-2-imino-6,6-dimethyl-3,6-dihydro-1,3,5-triazin-1(2H)-yl)-2-chlorophenoxy]methyl)-N,N-dimethylbenzamide #3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]-N,N-dimethyl-benzamide
Show more names
m-Toluamide, .alpha.-(2-chloro-4-(4,6-diamino-2,2-dimethyl-s-triazine-1(2H)-yl)phenoxy)-N,N-dimethyl-
Database identifiers
- CAS
41191-04-2- PubChem CID
- 38778
- ChEMBL
CHEMBL6666- Nikkaji
- J325.394E
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 695
Experimental & physicochemical properties
LogP-1.22
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Compound notes
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