Ethyl 4-[(5-aminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoate

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Basic information

CAS: 55428-89-2
Standard SMILES: CCOC(=O)c1ccc(NCc2nnc3ncnc(N)c3n2)cc1
InChIKey: DKSJYXUTHKYZHF-UHFFFAOYSA-N
Molecular formula: C15H15N7O2
Average molar mass: 325.33 g/mol
Monoisotopic mass: 325.12872275

Names & identifiers

Preferred name: Ethyl 4-[(5-aminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoate
IUPAC: ethyl 4-[(5-aminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoate

Names & synonyms

55428-89-2NSC196558ethyl 4-[(5-aminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoateDTXSID70307917NSC-196558DS-010447Ethyl 4-{[(5-aminopyrimido[5,4-e][1,2,4]triazin-3-yl)methyl]amino}benzoateBENZOIC ACID,4-[[(5-AMINOPYRIMIDO[5,4-E]-1,2,4-TRIAZIN-3-YL)METHYL]AMINO]-, ETHYL ESTER

Database identifiers

CAS: 55428-89-2
PubChem CID: 304477
DTXSID: DTXSID70307917

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 129 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 9
Rotatable bonds: 6
Heavy atoms: 24
Formal charge: 0
Complexity: 417

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Compound notes

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