8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione

C17H22N5O2+ — CID 78204650

IUPAC8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
SMILESCCNC1=[N+](CCc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H21N5O2/c1-4-18-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)11-10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3/p+1
InChIKeyFTRIZMCCXICATR-UHFFFAOYSA-O
MW328.40 g/mol
LogP0.51
Rot. Bonds4

About 8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione

8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 78204650) has the molecular formula C17H22N5O2+ and a molecular weight of 328.40 g/mol. Its IUPAC name is 8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
PubChem CID78204650
Molecular FormulaC17H22N5O2+
Molecular Weight328.40 g/mol
Exact Mass328.18
IUPAC Name8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
SMILESCCNC1=[N+](CCc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H21N5O2/c1-4-18-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)11-10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3/p+1
InChIKeyFTRIZMCCXICATR-UHFFFAOYSA-O
XLogP0.51
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156589696
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
CID 78333785
8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 137265900
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156590038
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
N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74776569
7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74732338
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 78212941
8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione
CID 78350895
1,3-dimethyl-8-(pentylamino)-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 73327301

Frequently Asked Questions

What is the IUPAC name of 8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione (CID 78204650) is 8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione is CCNC1=[N+](CCc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is FTRIZMCCXICATR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N5O2/c1-4-18-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)11-10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3/p+1.
What are the key properties of 8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 328.40 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78204650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).