4'-[(2,4-Diamino-5-pyrimidinyl)-methyl]-2',6'-dimethoxy-2-(methylsulfonyl)-acetophenone
Basic information
- CAS
55687-74-6- Standard SMILES
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C(=O)CS(C)(=O)=O- InChIKey
AIMQUCGXJCTTNE-UHFFFAOYSA-N- Molecular formula
- C16H20N4O5S
- Average molar mass
- 380.4 g/mol
- Monoisotopic mass
- 380.11544092
Names & identifiers
- Preferred name
- 4'-[(2,4-Diamino-5-pyrimidinyl)-methyl]-2',6'-dimethoxy-2-(methylsulfonyl)-acetophenone
- IUPAC
- 1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]-2-methylsulfonylethanone
Names & synonyms
SCHEMBL11847900DTXSID60878040AIMQUCGXJCTTNE-UHFFFAOYSA-N55687-74-624NH2PYRIMIDN,5(35MEO-4COCH2SO2ME)BENZYL4'-[(2,4-diamino-5-pyrimidinyl)-methyl]-2',6'-dimethoxy-2-(methylsulfonyl)-acetophenone1-{4-[(2,4-Diimino-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl}-2-(methanesulfonyl)ethan-1-one
Database identifiers
- CAS
55687-74-6- PubChem CID
- 3043552
- DTXSID
DTXSID60878040- Nikkaji
- J1.575.121E
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 156 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 568
Experimental & physicochemical properties
LogP-0.31
Related reactions
2 records
Compound notes
Loading…