8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

C23H26N5O3+ — CID 78439850

IUPAC8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCOc1ccc(CNC2=[N+](Cc3ccccc3C)C3C(=O)N(C)C(=O)N(C)C3=N2)cc1
InChIInChI=1S/C23H25N5O3/c1-15-7-5-6-8-17(15)14-28-19-20(26(2)23(30)27(3)21(19)29)25-22(28)24-13-16-9-11-18(31-4)12-10-16/h5-12,19H,13-14H2,1-4H3/p+1
InChIKeyPFUASAQTHOTNMI-UHFFFAOYSA-O
MW420.49 g/mol
LogP1.97
Rot. Bonds5

About 8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 78439850) has the molecular formula C23H26N5O3+ and a molecular weight of 420.49 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID78439850
Molecular FormulaC23H26N5O3+
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCOc1ccc(CNC2=[N+](Cc3ccccc3C)C3C(=O)N(C)C(=O)N(C)C3=N2)cc1
InChIInChI=1S/C23H25N5O3/c1-15-7-5-6-8-17(15)14-28-19-20(26(2)23(30)27(3)21(19)29)25-22(28)24-13-16-9-11-18(31-4)12-10-16/h5-12,19H,13-14H2,1-4H3/p+1
InChIKeyPFUASAQTHOTNMI-UHFFFAOYSA-O
XLogP1.97
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74707990
1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156590091
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74580070
7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78304901
7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212695
8-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78357519
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 78304363
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78354219
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156589696
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74722862
7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 167999744

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (CID 78439850) is 8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is COc1ccc(CNC2=[N+](Cc3ccccc3C)C3C(=O)N(C)C(=O)N(C)C3=N2)cc1.
What is the InChIKey of 8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is PFUASAQTHOTNMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N5O3/c1-15-7-5-6-8-17(15)14-28-19-20(26(2)23(30)27(3)21(19)29)25-22(28)24-13-16-9-11-18(31-4)12-10-16/h5-12,19H,13-14H2,1-4H3/p+1.
What are the key properties of 8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 420.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78439850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).