2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide

C15H22N5O3+ — CID 73269129

IUPAC2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H22N5O3/c1-6-19(7-10(2)3)11(21)8-20-9-16-13-12(20)14(22)18(5)15(23)17(13)4/h9,12H,2,6-8H2,1,3-5H3/q+1
InChIKeyGFPNSQWNEXZZDH-UHFFFAOYSA-N
MW320.37 g/mol
LogP-0.24
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide

2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide (PubChem CID 73269129) has the molecular formula C15H22N5O3+ and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
PubChem CID73269129
Molecular FormulaC15H22N5O3+
Molecular Weight320.37 g/mol
Exact Mass320.17
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H22N5O3/c1-6-19(7-10(2)3)11(21)8-20-9-16-13-12(20)14(22)18(5)15(23)17(13)4/h9,12H,2,6-8H2,1,3-5H3/q+1
InChIKeyGFPNSQWNEXZZDH-UHFFFAOYSA-N
XLogP-0.24
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-Trimethyl-8-(3,3,3-trifluoroprop-1-en-2-yl)-4,5-dihydropurine-2,6-dione
CID 166437569
3,7-Dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 135044914
4-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)butanamide
CID 133594333
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)acetamide
CID 133606167
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 153310945
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
CID 71302017
1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
CID 71304102
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione
CID 71650852

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide (CID 73269129) is 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide is C=C(C)CN(CC)C(=O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The InChIKey is GFPNSQWNEXZZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N5O3/c1-6-19(7-10(2)3)11(21)8-20-9-16-13-12(20)14(22)18(5)15(23)17(13)4/h9,12H,2,6-8H2,1,3-5H3/q+1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide has a molecular weight of 320.37 g/mol, XLogP of -0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide is sourced from PubChem (CID 73269129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).