7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C17H17Cl2N6O2+ — CID 73280310

IUPAC7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NNC2=[N+](C1C)C1C(=O)N(Cc3ccc(Cl)c(Cl)c3)C(=O)N(C)C1=N2
InChIInChI=1S/C17H16Cl2N6O2/c1-8-9(2)25-13-14(20-16(25)22-21-8)23(3)17(27)24(15(13)26)7-10-4-5-11(18)12(19)6-10/h4-6,9,13H,7H2,1-3H3/p+1
InChIKeyCTYMGGUKIFLPBY-UHFFFAOYSA-O
MW408.27 g/mol
LogP1.90
Rot. Bonds2

About 7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73280310) has the molecular formula C17H17Cl2N6O2+ and a molecular weight of 408.27 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73280310
Molecular FormulaC17H17Cl2N6O2+
Molecular Weight408.27 g/mol
Exact Mass407.08
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NNC2=[N+](C1C)C1C(=O)N(Cc3ccc(Cl)c(Cl)c3)C(=O)N(C)C1=N2
InChIInChI=1S/C17H16Cl2N6O2/c1-8-9(2)25-13-14(20-16(25)22-21-8)23(3)17(27)24(15(13)26)7-10-4-5-11(18)12(19)6-10/h4-6,9,13H,7H2,1-3H3/p+1
InChIKeyCTYMGGUKIFLPBY-UHFFFAOYSA-O
XLogP1.90
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 78370316
4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328479
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
9-(3,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74722497
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74806753
1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338200
8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 73338153
8-(3,5-dimethylpyrazol-1-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73338061
9-cyclohexyl-3-[(4-fluorophenyl)methyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167998752
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione
CID 73338141

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73280310) is 7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NNC2=[N+](C1C)C1C(=O)N(Cc3ccc(Cl)c(Cl)c3)C(=O)N(C)C1=N2.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is CTYMGGUKIFLPBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16Cl2N6O2/c1-8-9(2)25-13-14(20-16(25)22-21-8)23(3)17(27)24(15(13)26)7-10-4-5-11(18)12(19)6-10/h4-6,9,13H,7H2,1-3H3/p+1.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 408.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73280310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).