N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide

C13H21N6O3+ — CID 74776569

IUPACN-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCCNC(=O)C[N+]1=C(NCC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H20N6O3/c1-5-14-8(20)7-19-9-10(16-12(19)15-6-2)17(3)13(22)18(4)11(9)21/h9H,5-7H2,1-4H3,(H,14,20)/p+1
InChIKeyNEWKZTXAHICUAQ-UHFFFAOYSA-O
MW309.35 g/mol
LogP-1.60
Rot. Bonds4

About N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide

N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (PubChem CID 74776569) has the molecular formula C13H21N6O3+ and a molecular weight of 309.35 g/mol. Its IUPAC name is N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
PubChem CID74776569
Molecular FormulaC13H21N6O3+
Molecular Weight309.35 g/mol
Exact Mass309.17
IUPAC NameN-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCCNC(=O)C[N+]1=C(NCC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H20N6O3/c1-5-14-8(20)7-19-9-10(16-12(19)15-6-2)17(3)13(22)18(4)11(9)21/h9H,5-7H2,1-4H3,(H,14,20)/p+1
InChIKeyNEWKZTXAHICUAQ-UHFFFAOYSA-O
XLogP-1.60
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78227579
8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 85289440
1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 78413908
8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 78203575
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984
1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione
CID 73327311
8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 78204419
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione
CID 78333660
2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74535073
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The IUPAC name of N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (CID 74776569) is N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The canonical SMILES for N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is CCNC(=O)C[N+]1=C(NCC)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The InChIKey is NEWKZTXAHICUAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N6O3/c1-5-14-8(20)7-19-9-10(16-12(19)15-6-2)17(3)13(22)18(4)11(9)21/h9H,5-7H2,1-4H3,(H,14,20)/p+1.
What are the key properties of N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide has a molecular weight of 309.35 g/mol, XLogP of -1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is sourced from PubChem (CID 74776569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).