1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C20H25N6O2+ — CID 167999372

IUPAC1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(Cc2cc(C)ccc2C)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C20H25N6O2/c1-11-7-8-12(2)15(9-11)10-25-19-21-17-16(26(19)14(4)13(3)22-25)18(27)24(6)20(28)23(17)5/h7-9,14,16H,10H2,1-6H3/q+1
InChIKeyOBQKYHCCHQQWRL-UHFFFAOYSA-N
MW381.46 g/mol
LogP1.56
Rot. Bonds2

About 1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167999372) has the molecular formula C20H25N6O2+ and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID167999372
Molecular FormulaC20H25N6O2+
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(Cc2cc(C)ccc2C)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C20H25N6O2/c1-11-7-8-12(2)15(9-11)10-25-19-21-17-16(26(19)14(4)13(3)22-25)18(27)24(6)20(28)23(17)5/h7-9,14,16H,10H2,1-6H3/q+1
InChIKeyOBQKYHCCHQQWRL-UHFFFAOYSA-N
XLogP1.56
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2,5-dimethylphenyl)methyl]-1,3,4,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 156590544
1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999375
1-[(3,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280392
3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167997900
3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999377
1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999691
1-(2-methoxyethyl)-3,4,9-trimethyl-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999427
(5R)-3-[(2,5-dimethylphenyl)methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 9360457
3-tert-butyl-1-[(2-fluorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999392
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73452104
3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167998843
1-[(2,5-dimethylphenyl)methyl]-4-methylpyridin-2-one
CID 115614095

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 167999372) is 1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NN(Cc2cc(C)ccc2C)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is OBQKYHCCHQQWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N6O2/c1-11-7-8-12(2)15(9-11)10-25-19-21-17-16(26(19)14(4)13(3)22-25)18(27)24(6)20(28)23(17)5/h7-9,14,16H,10H2,1-6H3/q+1.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 381.46 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167999372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).