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

C21H27ClN5O2+ — CID 73221264

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCC1CCCN(CC2=[N+](Cc3ccc(Cl)cc3)C3C(=O)N(C)C(=O)N(C)C3=N2)C1
InChIInChI=1S/C21H27ClN5O2/c1-14-5-4-10-26(11-14)13-17-23-19-18(20(28)25(3)21(29)24(19)2)27(17)12-15-6-8-16(22)9-7-15/h6-9,14,18H,4-5,10-13H2,1-3H3/q+1
InChIKeySJVSZJGDCCHOIB-UHFFFAOYSA-N
MW416.93 g/mol
LogP2.29
Rot. Bonds4

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

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 73221264) has the molecular formula C21H27ClN5O2+ and a molecular weight of 416.93 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID73221264
Molecular FormulaC21H27ClN5O2+
Molecular Weight416.93 g/mol
Exact Mass416.18
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCC1CCCN(CC2=[N+](Cc3ccc(Cl)cc3)C3C(=O)N(C)C(=O)N(C)C3=N2)C1
InChIInChI=1S/C21H27ClN5O2/c1-14-5-4-10-26(11-14)13-17-23-19-18(20(28)25(3)21(29)24(19)2)27(17)12-15-6-8-16(22)9-7-15/h6-9,14,18H,4-5,10-13H2,1-3H3/q+1
InChIKeySJVSZJGDCCHOIB-UHFFFAOYSA-N
XLogP2.29
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 74690314
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-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74579464
7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78201470
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78326825
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78214876
7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74483300
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 75689041
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
1,3-dimethyl-7-(2-methylpropyl)-8-[(4-phenylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78346148
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (CID 73221264) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is CC1CCCN(CC2=[N+](Cc3ccc(Cl)cc3)C3C(=O)N(C)C(=O)N(C)C3=N2)C1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is SJVSZJGDCCHOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN5O2/c1-14-5-4-10-26(11-14)13-17-23-19-18(20(28)25(3)21(29)24(19)2)27(17)12-15-6-8-16(22)9-7-15/h6-9,14,18H,4-5,10-13H2,1-3H3/q+1.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 416.93 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73221264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).