5,7-Dimethylpyrimido(4,5-E)-1,2,4-triazine-6,8(5H,7H)-dione
Basic information
- CAS
16044-79-4- Standard SMILES
Cn1c(=O)c2nncnc2n(C)c1=O- InChIKey
LGLSGALYZJZNIG-UHFFFAOYSA-N- Molecular formula
- C7H7N5O2
- Average molar mass
- 193.16 g/mol
- Monoisotopic mass
- 193.05997448
Overview
5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione is a pyrimidotriazine.
Names & identifiers
- Preferred name
- 5,7-Dimethylpyrimido(4,5-E)-1,2,4-triazine-6,8(5H,7H)-dione
- IUPAC
- 5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
- English name
- 5,7-DIMETHYL-5H-PYRIMIDO[4,5-E][1,2,4]TRIAZINE-6,8-DIONE
- Molecular formula
- C7H7N5O2
- Molecular weight
- 193.16
Names & synonyms
Isofervenulin16044-79-4QJ8E7JU30IUNII-QJ8E7JU30INSC 341599Pyrimido(4,5-e)-1,2,4-triazine-6,8(5H,7H)-dione, 5,7-dimethyl-NSC-341599DTXSID901668865,7-Dimethylpyrimido(4,5-E)-1,2,4-triazine-6,8(5H,7H)-dione5,7-Dimethylpyrimido[4,5-E]-1,2,4-triazine-6,8(5H,7H)-dionePYRIMIDO(4,5-E)-AS-TRIAZINE-6,8(5H,7H)-DIONE, 5,7-DIMETHYL-Pyrimido[4,5-e]-1,2,4-triazine-6,8(5H,7H)-dione, 5,7-dimethyl-
Show more names
RefChem:101397DTXCID80893775,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dioneNSC3415995,7-Dimethyl-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8(5H,7H)-dioneSMR000013158BAS 05044508
Database identifiers
- CAS
16044-79-4- PubChem CID
- 334780
- DTXSID
DTXSID90166886- ChEMBL
CHEMBL1369962- ChEBI
CHEBI:116424
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 281
Physicochemical properties
- Melting point
- 212.4 °C · 212.4 °C
- Boiling point
- 417.2 · 417.2±55.0 °C(Predicted)
- Density
- 1.474 · 1.474±0.06 g/cm3(Predicted)
- pka
- 0.32 · 0.32±0.20(Predicted)
- FDA UNII
- 8 E7JU30I · QJ8E7JU30I
Chemistry & industry
Additional notes
DefinitionChEBI: 5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione is a pyrimidotriazine.
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Compound notes
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