Benzoic acid, 3-[[[[1-[2-[(4-methoxyphenyl)amino]-4-pyrimidinyl]-3-pyrrolidinyl]amino]carbonyl]amino]-, methyl ester
Basic information
- CAS
1802251-01-9- Standard SMILES
COC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(OC)cc4)n3)C2)c1- InChIKey
GJZBCOOAIYJCRG-UHFFFAOYSA-N- Molecular formula
- C24H26N6O4
- Average molar mass
- 462.5 g/mol
- Monoisotopic mass
- 462.20155333
Names & identifiers
- Preferred name
- Benzoic acid, 3-[[[[1-[2-[(4-methoxyphenyl)amino]-4-pyrimidinyl]-3-pyrrolidinyl]amino]carbonyl]amino]-, methyl ester
- IUPAC
- methyl 3-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
Names & synonyms
TCMDC-133618CHEMBL588875D3RKN_113BDBM586646DTXSID201106431GSK1379746A1802251-01-9Benzoic acid, 3-[[[[1-[2-[(4-methoxyphenyl)amino]-4-pyrimidinyl]-3-pyrrolidinyl]amino]carbonyl]amino]-, methyl ester
Database identifiers
- CAS
1802251-01-9- PubChem CID
- 44525946
- DTXSID
DTXSID201106431- ChEMBL
CHEMBL588875
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 674
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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