4-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl)-benzoic acid
Basic information
- CAS
14484-50-5- Standard SMILES
CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1- InChIKey
QKMLSYAKMRHXSS-UHFFFAOYSA-N- Molecular formula
- C12H15N5O2
- Average molar mass
- 261.28 g/mol
- Monoisotopic mass
- 261.12257474
Names & identifiers
- Preferred name
- 4-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl)-benzoic acid
- IUPAC
- 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid
Names & synonyms
14484-50-54-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl)-benzoic acid4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)benzoic acid4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acidBenzoic acid, 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl-)-NSC30754-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)benzoicacidNSC-3075NSC 3075J5JC92Z6XWCHEMBL326709DTXSID00162819
Show more names
AKOS000300401SB73329NCGC00245533-01ST50280265Z567637874-(4,6-diamino-2,2-dimethyl-1,3,5-triazinyl)benzoic acidBenzoic acid, p-(4,6-diamino-2,2-dimethyl-s-triazin-1(2H)-yl)-
Database identifiers
- CAS
14484-50-5- PubChem CID
- 407230
- DTXSID
DTXSID00162819- ChEMBL
CHEMBL326709- UNII
- J5JC92Z6XW
- Nikkaji
- J419.857C
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 435
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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