2-[[4-[(2,4-Diamino-5-methyl-quinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
Basic information
- CAS
18921-70-5- Standard SMILES
Cc1c(CNc2ccc(C(=O)NC(CC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12- InChIKey
NTKNUVXCGJPJQP-UHFFFAOYSA-N- Molecular formula
- C21H22N6O5
- Average molar mass
- 438.4 g/mol
- Monoisotopic mass
- 438.16516782
Names & identifiers
- Preferred name
- 2-[[4-[(2,4-Diamino-5-methyl-quinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
- IUPAC
- 2-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
- English name
- Methasquin
- Molecular weight
- 0
Names & synonyms
NSC122870CHEMBL154418L-Aspartic acid, N-[4-[[(2,4-diamino-5-methyl-6-quinazolinyl)methyl]-L-Aspartic acid,4-diamino-5-methyl-6-quinazolinyl)methyl]amino] benzoyl]-,2-[[4-[(2,4-diamino-5-methyl-quinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acidAspartic acid,4-diamino-5-methyl-6-quinazolinyl)methyl]amino] benzoyl]-, L-MethasquinN-(4-(((2,4-Diamino-5-methyl-6-quinazolinyl)methyl)amino)benzoyl)-L-as partic acid disodium salt
Database identifiers
- CAS
18921-70-5- PubChem CID
- 29335
- ChEMBL
CHEMBL154418
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 686
Physicochemical properties
- Melting point
- 270 °C · 270°C (rough estimate)
- Boiling point
- 550.3 °C · 550.3°C (rough estimate)
- Density
- 1.3696 · 1.3696 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- FDA UNII
- 77 R4GQ20 · UP77R4GQ20
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Related reactions
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Compound notes
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