7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione

C20H25Cl2N6O2+ — CID 74579464

IUPAC7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCN1CCN(CC2=[N+](Cc3ccc(Cl)cc3Cl)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C20H25Cl2N6O2/c1-24-6-8-27(9-7-24)12-16-23-18-17(19(29)26(3)20(30)25(18)2)28(16)11-13-4-5-14(21)10-15(13)22/h4-5,10,17H,6-9,11-12H2,1-3H3/q+1
InChIKeyJJZWEWXEVSNHFE-UHFFFAOYSA-N
MW452.37 g/mol
LogP1.46
Rot. Bonds4

About 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione

7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 74579464) has the molecular formula C20H25Cl2N6O2+ and a molecular weight of 452.37 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID74579464
Molecular FormulaC20H25Cl2N6O2+
Molecular Weight452.37 g/mol
Exact Mass451.14
IUPAC Name7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCN1CCN(CC2=[N+](Cc3ccc(Cl)cc3Cl)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C20H25Cl2N6O2/c1-24-6-8-27(9-7-24)12-16-23-18-17(19(29)26(3)20(30)25(18)2)28(16)11-13-4-5-14(21)10-15(13)22/h4-5,10,17H,6-9,11-12H2,1-3H3/q+1
InChIKeyJJZWEWXEVSNHFE-UHFFFAOYSA-N
XLogP1.46
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 51.46
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

ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74580070
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78203372
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73221264
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73282307
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 75689041
1,3-dimethyl-7-(2-methylpropyl)-8-[(4-phenylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78346148
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74738460
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202843
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-propyl-5H-purin-7-ium-2,6-dione
CID 74770872
7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203221

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (CID 74579464) is 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is CN1CCN(CC2=[N+](Cc3ccc(Cl)cc3Cl)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1.
What is the InChIKey of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is JJZWEWXEVSNHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N6O2/c1-24-6-8-27(9-7-24)12-16-23-18-17(19(29)26(3)20(30)25(18)2)28(16)11-13-4-5-14(21)10-15(13)22/h4-5,10,17H,6-9,11-12H2,1-3H3/q+1.
What are the key properties of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 452.37 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74579464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).