6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione

C14H14N5O2+ — CID 91001144

IUPAC6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione
SMILESCc1nc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2[n+](C)n1
InChIInChI=1S/C14H13N5O2/c1-9-15-11-12(18(2)17-9)16-14(21)19(13(11)20)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/p+1
InChIKeyWQCOOVMGGLOWFP-UHFFFAOYSA-O
MW284.30 g/mol
LogP-0.34
Rot. Bonds2

About 6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione

6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione (PubChem CID 91001144) has the molecular formula C14H14N5O2+ and a molecular weight of 284.30 g/mol. Its IUPAC name is 6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione.

Molecular Properties

Compound Name6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione
PubChem CID91001144
Molecular FormulaC14H14N5O2+
Molecular Weight284.30 g/mol
Exact Mass284.11
IUPAC Name6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione
SMILESCc1nc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2[n+](C)n1
InChIInChI=1S/C14H13N5O2/c1-9-15-11-12(18(2)17-9)16-14(21)19(13(11)20)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/p+1
InChIKeyWQCOOVMGGLOWFP-UHFFFAOYSA-O
XLogP-0.34
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione with MolForge

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Related Compounds

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CID 5400997
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9-benzyl-1,8-dimethyl-3H-purine-2,6-dione
CID 662013
7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione
CID 91806342
3-benzyl-6-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 143665036
3-benzyl-7-methyl-1H-quinazoline-2,4-dione
CID 117261590
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502
3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686605
3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one
CID 143373161
1-benzyl-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2101204
4-benzyl-1,2,4-thiadiazolidine-3,5-dione
CID 22507205
1,3-dibenzyl-6-methyl-1,3,5-triazine-2,4-dione
CID 118357157

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione?
The IUPAC name of 6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione (CID 91001144) is 6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione.
What is the SMILES notation for 6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione?
The canonical SMILES for 6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione is Cc1nc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2[n+](C)n1.
What is the InChIKey of 6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione?
The InChIKey is WQCOOVMGGLOWFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13N5O2/c1-9-15-11-12(18(2)17-9)16-14(21)19(13(11)20)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/p+1.
What are the key properties of 6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione?
6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione has a molecular weight of 284.30 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione is sourced from PubChem (CID 91001144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).