6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione

C7H8N5O2+ — CID 78176179

IUPAC6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione
SMILESCN1C(=O)C2N=CN=NC2=[N+](C)C1=O
InChIInChI=1S/C7H8N5O2/c1-11-5-4(8-3-9-10-5)6(13)12(2)7(11)14/h3-4H,1-2H3/q+1
InChIKeyAMVGZQLUFWZURG-UHFFFAOYSA-N
MW194.17 g/mol
LogP-0.52
Rot. Bonds

About 6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione

6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione (PubChem CID 78176179) has the molecular formula C7H8N5O2+ and a molecular weight of 194.17 g/mol. Its IUPAC name is 6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione.

Molecular Properties

Compound Name6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione
PubChem CID78176179
Molecular FormulaC7H8N5O2+
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Name6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione
SMILESCN1C(=O)C2N=CN=NC2=[N+](C)C1=O
InChIInChI=1S/C7H8N5O2/c1-11-5-4(8-3-9-10-5)6(13)12(2)7(11)14/h3-4H,1-2H3/q+1
InChIKeyAMVGZQLUFWZURG-UHFFFAOYSA-N
XLogP-0.52
TPSA77.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione with MolForge

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Related Compounds

6,8-Dimethyl-4a,8a-dihydropyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 21854283
1,3-dimethyl-5H-purine-2,6-dione
CID 73684867
3-methyl-4aH-pteridine-2,4-dione
CID 23422139
1,9-dimethyl-5H-purine-2,6-dione
CID 71302035
1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione
CID 78175832
1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione
CID 78207139
1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione
CID 78207141
6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione
CID 78207303
3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 78408171

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione?
The IUPAC name of 6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione (CID 78176179) is 6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione.
What is the SMILES notation for 6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione?
The canonical SMILES for 6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione is CN1C(=O)C2N=CN=NC2=[N+](C)C1=O.
What is the InChIKey of 6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione?
The InChIKey is AMVGZQLUFWZURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N5O2/c1-11-5-4(8-3-9-10-5)6(13)12(2)7(11)14/h3-4H,1-2H3/q+1.
What are the key properties of 6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione?
6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione has a molecular weight of 194.17 g/mol, XLogP of -0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione is sourced from PubChem (CID 78176179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).