3,6,8-Trimethyl-4-oxo-4lambda~5~-pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione

HCID 325097

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Basic information

CAS: 60026-36-0
Standard SMILES: Cc1nnc2c(c(=O)n(C)c(=O)n2C)[n+]1[O-]
InChIKey: HBZOCPMONVDIOZ-UHFFFAOYSA-N
Molecular formula: C8H9N5O3
Average molar mass: 223.19 g/mol
Monoisotopic mass: 223.07053917

Names & identifiers

Preferred name: 3,6,8-Trimethyl-4-oxo-4lambda~5~-pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione
IUPAC: 3,6,8-trimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione

Names & synonyms

60026-36-0NSC292808DTXSID10315172NSC-2928083,6,8-Trimethyl-4-oxo-4lambda~5~-pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione3,6,8-trimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido-[5,4-e][1,2,4]triazine-4-oxide

Database identifiers

CAS: 60026-36-0
PubChem CID: 325097
DTXSID: DTXSID10315172

Properties

Computed structural properties

XLogP: -1.8
Topological polar surface area: 91.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 336

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