8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione

C12H9N5O3 — CID 11065540

IUPAC8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nnc(-c1ccccc1)[n+]2[O-]
InChIInChI=1S/C12H9N5O3/c1-16-10-8(11(18)13-12(16)19)17(20)9(14-15-10)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,18,19)
InChIKeyXGBNDUSNZDSXFP-UHFFFAOYSA-N
MW271.24 g/mol
LogP-0.68
Rot. Bonds1

About 8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione

8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione (PubChem CID 11065540) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione.

Molecular Properties

Compound Name8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
PubChem CID11065540
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nnc(-c1ccccc1)[n+]2[O-]
InChIInChI=1S/C12H9N5O3/c1-16-10-8(11(18)13-12(16)19)17(20)9(14-15-10)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,18,19)
InChIKeyXGBNDUSNZDSXFP-UHFFFAOYSA-N
XLogP-0.68
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 619095
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CID 6413661
6-benzyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 12028356
6-(4-fluorophenyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
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calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione
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6-(3,3-dimethylindol-2-yl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
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8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
CID 166190002
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CID 115925676
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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
The IUPAC name of 8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione (CID 11065540) is 8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione.
What is the SMILES notation for 8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
The canonical SMILES for 8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione is Cn1c(=O)[nH]c(=O)c2c1nnc(-c1ccccc1)[n+]2[O-].
What is the InChIKey of 8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
The InChIKey is XGBNDUSNZDSXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c1-16-10-8(11(18)13-12(16)19)17(20)9(14-15-10)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,18,19).
What are the key properties of 8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione has a molecular weight of 271.24 g/mol, XLogP of -0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-oxido-3-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione is sourced from PubChem (CID 11065540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).