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

C18H24N5O3+ — CID 78201587

IUPAC8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCOCCNC1=[N+](Cc2cccc(C)c2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C18H23N5O3/c1-12-6-5-7-13(10-12)11-23-14-15(20-17(23)19-8-9-26-4)21(2)18(25)22(3)16(14)24/h5-7,10,14H,8-9,11H2,1-4H3/p+1
InChIKeyDUZZBYWOTPHVNO-UHFFFAOYSA-O
MW358.42 g/mol
LogP0.40
Rot. Bonds5

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

8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 78201587) has the molecular formula C18H24N5O3+ and a molecular weight of 358.42 g/mol. Its IUPAC name is 8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID78201587
Molecular FormulaC18H24N5O3+
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCOCCNC1=[N+](Cc2cccc(C)c2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C18H23N5O3/c1-12-6-5-7-13(10-12)11-23-14-15(20-17(23)19-8-9-26-4)21(2)18(25)22(3)16(14)24/h5-7,10,14H,8-9,11H2,1-4H3/p+1
InChIKeyDUZZBYWOTPHVNO-UHFFFAOYSA-O
XLogP0.40
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78304901
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78354219
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
CID 78333785
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78439850
1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 78413908
7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212695
8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 156589643
7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156589644
1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156590091
7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73327638

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (CID 78201587) is 8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is COCCNC1=[N+](Cc2cccc(C)c2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is DUZZBYWOTPHVNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N5O3/c1-12-6-5-7-13(10-12)11-23-14-15(20-17(23)19-8-9-26-4)21(2)18(25)22(3)16(14)24/h5-7,10,14H,8-9,11H2,1-4H3/p+1.
What are the key properties of 8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 358.42 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78201587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).