Basic information
- Standard SMILES
COc1ccc(Nc2ncc(F)c(Nc3ccc(OC)c(C(=O)O)c3)n2)cc1C(=O)O- InChIKey
NDKBNYMGCAPINI-UHFFFAOYSA-N- Molecular formula
- C20H17FN4O6
- Average molar mass
- 428.4 g/mol
Names & identifiers
- Preferred name
- N2,N4-bis(3-carboxy-4-methoxyphenyl)-5-fluoro-2,4-pyrimidinediamine
- IUPAC
- 5-[[2-(3-carboxy-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2-methoxybenzoic acid
Names & synonyms
SCHEMBL656442NDKBNYMGCAPINI-UHFFFAOYSA-NN2,N4-bis(3-carboxy-4-methoxyphenyl)-5-fluoro-2,4-pyrimidinediamine
Database identifiers
- PubChem CID
- 22060733
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 628
Related reactions
24 records
Compound notes
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