1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione

C20H25N6O3+ — CID 78413908

IUPAC1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
SMILESCc1cccc(NC2=[N+](CC(=O)N3CCCC3)C3C(=O)N(C)C(=O)N(C)C3=N2)c1
InChIInChI=1S/C20H24N6O3/c1-13-7-6-8-14(11-13)21-19-22-17-16(18(28)24(3)20(29)23(17)2)26(19)12-15(27)25-9-4-5-10-25/h6-8,11,16H,4-5,9-10,12H2,1-3H3/p+1
InChIKeyZUAJVXDXDJKBEP-UHFFFAOYSA-O
MW397.46 g/mol
LogP0.70
Rot. Bonds3

About 1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione

1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 78413908) has the molecular formula C20H25N6O3+ and a molecular weight of 397.46 g/mol. Its IUPAC name is 1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
PubChem CID78413908
Molecular FormulaC20H25N6O3+
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
SMILESCc1cccc(NC2=[N+](CC(=O)N3CCCC3)C3C(=O)N(C)C(=O)N(C)C3=N2)c1
InChIInChI=1S/C20H24N6O3/c1-13-7-6-8-14(11-13)21-19-22-17-16(18(28)24(3)20(29)23(17)2)26(19)12-15(27)25-9-4-5-10-25/h6-8,11,16H,4-5,9-10,12H2,1-3H3/p+1
InChIKeyZUAJVXDXDJKBEP-UHFFFAOYSA-O
XLogP0.70
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
8-(butan-2-ylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212932
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 34905400
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 91905133
1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111040229
2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide
CID 78304276
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 74690314
1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea
CID 55678721
N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354761
8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 85289440
1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea
CID 142010644

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione (CID 78413908) is 1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione is Cc1cccc(NC2=[N+](CC(=O)N3CCCC3)C3C(=O)N(C)C(=O)N(C)C3=N2)c1.
What is the InChIKey of 1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is ZUAJVXDXDJKBEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N6O3/c1-13-7-6-8-14(11-13)21-19-22-17-16(18(28)24(3)20(29)23(17)2)26(19)12-15(27)25-9-4-5-10-25/h6-8,11,16H,4-5,9-10,12H2,1-3H3/p+1.
What are the key properties of 1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 397.46 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78413908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).