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

C22H19ClFN6O2+ — CID 73280343

IUPAC1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3Cc2ccccc2Cl)N(C)C1=O
InChIInChI=1S/C22H19ClFN6O2/c1-27-19-18(20(31)28(2)22(27)32)29-12-17(13-7-9-15(24)10-8-13)26-30(21(29)25-19)11-14-5-3-4-6-16(14)23/h3-10,18H,11-12H2,1-2H3/q+1
InChIKeyAZUQRZQGKQRESU-UHFFFAOYSA-N
MW453.89 g/mol
LogP2.37
Rot. Bonds3

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

1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73280343) has the molecular formula C22H19ClFN6O2+ and a molecular weight of 453.89 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73280343
Molecular FormulaC22H19ClFN6O2+
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3Cc2ccccc2Cl)N(C)C1=O
InChIInChI=1S/C22H19ClFN6O2/c1-27-19-18(20(31)28(2)22(27)32)29-12-17(13-7-9-15(24)10-8-13)26-30(21(29)25-19)11-14-5-3-4-6-16(14)23/h3-10,18H,11-12H2,1-2H3/q+1
InChIKeyAZUQRZQGKQRESU-UHFFFAOYSA-N
XLogP2.37
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 52.37
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

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-[(2-fluorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999392
7-[(2-chlorophenyl)methyl]-1,3,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280151
3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999612
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
3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73448746
6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78373265
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212656
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063
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
8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione
CID 78350895
1-butyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999344

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73280343) is 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3Cc2ccccc2Cl)N(C)C1=O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is AZUQRZQGKQRESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN6O2/c1-27-19-18(20(31)28(2)22(27)32)29-12-17(13-7-9-15(24)10-8-13)26-30(21(29)25-19)11-14-5-3-4-6-16(14)23/h3-10,18H,11-12H2,1-2H3/q+1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 453.89 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73280343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).