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

C22H19Cl2N6O2+ — CID 73452104

IUPAC3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-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(Cl)cc2)=NN3Cc2ccccc2Cl)N(C)C1=O
InChIInChI=1S/C22H19Cl2N6O2/c1-27-19-18(20(31)28(2)22(27)32)29-12-17(13-7-9-15(23)10-8-13)26-30(21(29)25-19)11-14-5-3-4-6-16(14)24/h3-10,18H,11-12H2,1-2H3/q+1
InChIKeyDABVQIYCKIVFRV-UHFFFAOYSA-N
MW470.34 g/mol
LogP2.89
Rot. Bonds3

About 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

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 (PubChem CID 73452104) has the molecular formula C22H19Cl2N6O2+ and a molecular weight of 470.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73452104
Molecular FormulaC22H19Cl2N6O2+
Molecular Weight470.34 g/mol
Exact Mass469.09
IUPAC Name3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-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(Cl)cc2)=NN3Cc2ccccc2Cl)N(C)C1=O
InChIInChI=1S/C22H19Cl2N6O2/c1-27-19-18(20(31)28(2)22(27)32)29-12-17(13-7-9-15(23)10-8-13)26-30(21(29)25-19)11-14-5-3-4-6-16(14)24/h3-10,18H,11-12H2,1-2H3/q+1
InChIKeyDABVQIYCKIVFRV-UHFFFAOYSA-N
XLogP2.89
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-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)-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
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
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
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212656
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999555
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(Cl)cc2)=NN3Cc2ccccc2Cl)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is DABVQIYCKIVFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N6O2/c1-27-19-18(20(31)28(2)22(27)32)29-12-17(13-7-9-15(23)10-8-13)26-30(21(29)25-19)11-14-5-3-4-6-16(14)24/h3-10,18H,11-12H2,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 470.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73452104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).