Benzoic acid, 4-((2,4-diamino-6-(3-anilino-2-chloro)propylamino)pyrimidin-5-yl)azo-, ethyl ester, hydrochloride

HCID 25372

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Basic information

CAS: 10554-09-3
Standard SMILES: CCOC(=O)c1ccc(N=Nc2c(N)nc(N)nc2NCC(Cl)CNc2ccccc2)cc1.Cl
InChIKey: BOVPLQLCENVCBE-UHFFFAOYSA-N
Molecular formula: C22H26Cl2N8O2
Average molar mass: 505.4 g/mol
Monoisotopic mass: 504.1555775

Names & identifiers

Preferred name: Benzoic acid, 4-((2,4-diamino-6-(3-anilino-2-chloro)propylamino)pyrimidin-5-yl)azo-, ethyl ester, hydrochloride
IUPAC: ethyl 4-[[2,4-diamino-6-[(3-anilino-2-chloropropyl)amino]pyrimidin-5-yl]diazenyl]benzoate;hydrochloride

Names & synonyms

10554-09-3Benzoic acid, 4-((2,4-diamino-6-(3-anilino-2-chloro)propylamino)pyrimidin-5-yl)azo-, ethyl ester, hydrochlorideDTXSID101381515ethyl 4-[[2,4-diamino-6-[(3-anilino-2-chloropropyl)amino]pyrimidin-5-yl]diazenyl]benzoate;hydrochloride

Database identifiers

CAS: 10554-09-3
PubChem CID: 25372
DTXSID: DTXSID101381515

Properties

Computed structural properties

Topological polar surface area: 153 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 10
Rotatable bonds: 11
Heavy atoms: 34
Formal charge: 0
Complexity: 613

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