[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium

C13H22N5O2+ — CID 73328331

IUPAC[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium
SMILESCC(C)CN1C(=[N+](C)C)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H22N5O2/c1-8(2)7-18-9-10(14-12(18)15(3)4)16(5)13(20)17(6)11(9)19/h8-9H,7H2,1-6H3/q+1
InChIKeyPTVBHLVUFNITBR-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.12
Rot. Bonds2

About [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium

[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium (PubChem CID 73328331) has the molecular formula C13H22N5O2+ and a molecular weight of 280.35 g/mol. Its IUPAC name is [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium
PubChem CID73328331
Molecular FormulaC13H22N5O2+
Molecular Weight280.35 g/mol
Exact Mass280.18
IUPAC Name[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium
SMILESCC(C)CN1C(=[N+](C)C)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H22N5O2/c1-8(2)7-18-9-10(14-12(18)15(3)4)16(5)13(20)17(6)11(9)19/h8-9H,7H2,1-6H3/q+1
InChIKeyPTVBHLVUFNITBR-UHFFFAOYSA-N
XLogP-0.12
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74609694
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415430
1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78206274
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212709
8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione
CID 78212711
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212656
1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
CID 78379256
1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
CID 78202146
5-amino-4-methyl-3-(2-methylpropyl)-4H-imidazol-2-one
CID 79960297
5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 23875
6-(2-methoxyethyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78370935
1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione
CID 78343082

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium?
The IUPAC name of [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium (CID 73328331) is [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium.
What is the SMILES notation for [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium?
The canonical SMILES for [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium is CC(C)CN1C(=[N+](C)C)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium?
The InChIKey is PTVBHLVUFNITBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N5O2/c1-8(2)7-18-9-10(14-12(18)15(3)4)16(5)13(20)17(6)11(9)19/h8-9H,7H2,1-6H3/q+1.
What are the key properties of [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium?
[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium has a molecular weight of 280.35 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium is sourced from PubChem (CID 73328331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).