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

C22H24N5O2+ — CID 78212618

IUPAC8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCc1cccc(C[N+]2=C(NCc3ccccc3)N=C3C2C(=O)N(C)C(=O)N3C)c1
InChIInChI=1S/C22H23N5O2/c1-15-8-7-11-17(12-15)14-27-18-19(25(2)22(29)26(3)20(18)28)24-21(27)23-13-16-9-5-4-6-10-16/h4-12,18H,13-14H2,1-3H3/p+1
InChIKeyXYYQKMDDGYPAPR-UHFFFAOYSA-O
MW390.47 g/mol
LogP1.96
Rot. Bonds4

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

8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 78212618) has the molecular formula C22H24N5O2+ and a molecular weight of 390.47 g/mol. Its IUPAC name is 8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID78212618
Molecular FormulaC22H24N5O2+
Molecular Weight390.47 g/mol
Exact Mass390.19
IUPAC Name8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCc1cccc(C[N+]2=C(NCc3ccccc3)N=C3C2C(=O)N(C)C(=O)N3C)c1
InChIInChI=1S/C22H23N5O2/c1-15-8-7-11-17(12-15)14-27-18-19(25(2)22(29)26(3)20(18)28)24-21(27)23-13-16-9-5-4-6-10-16/h4-12,18H,13-14H2,1-3H3/p+1
InChIKeyXYYQKMDDGYPAPR-UHFFFAOYSA-O
XLogP1.96
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78201587
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78304901
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
CID 78333785
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 78208112
1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 78413908
7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74741894
8-(butan-2-ylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212932
8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 156589643
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 167997561
4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328479

Frequently Asked Questions

What is the IUPAC name of 8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (CID 78212618) is 8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is Cc1cccc(C[N+]2=C(NCc3ccccc3)N=C3C2C(=O)N(C)C(=O)N3C)c1.
What is the InChIKey of 8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is XYYQKMDDGYPAPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N5O2/c1-15-8-7-11-17(12-15)14-27-18-19(25(2)22(29)26(3)20(18)28)24-21(27)23-13-16-9-5-4-6-10-16/h4-12,18H,13-14H2,1-3H3/p+1.
What are the key properties of 8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 390.47 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78212618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).