1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione

C17H28N5O2+ — CID 73327313

IUPAC1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione
SMILESCC(C)CN1/C(=[N+]2/CCCC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H28N5O2/c1-11(2)9-22-13-14(19(4)17(24)20(5)15(13)23)18-16(22)21-8-6-7-12(3)10-21/h11-13H,6-10H2,1-5H3/q+1
InChIKeyUBNQFYFQROCDBK-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.05
Rot. Bonds2

About 1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione

1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione (PubChem CID 73327313) has the molecular formula C17H28N5O2+ and a molecular weight of 334.44 g/mol. Its IUPAC name is 1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione
PubChem CID73327313
Molecular FormulaC17H28N5O2+
Molecular Weight334.44 g/mol
Exact Mass334.22
IUPAC Name1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione
SMILESCC(C)CN1/C(=[N+]2/CCCC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H28N5O2/c1-11(2)9-22-13-14(19(4)17(24)20(5)15(13)23)18-16(22)21-8-6-7-12(3)10-21/h11-13H,6-10H2,1-5H3/q+1
InChIKeyUBNQFYFQROCDBK-UHFFFAOYSA-N
XLogP1.05
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 20593838
8-cyclopentyl-1,3-dipropyl-5H-purine-2,6-dione
CID 44820639
5-Butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one
CID 57260845
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
1,3-Dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 91531086
8-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 145089580
8-cyclopentyl-1,3-dimethyl-5H-purine-2,6-dione
CID 152743146
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine
CID 162053274
2-Butyl-3-ethyl-9-(piperidine-1-carbonyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170412175
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione (CID 73327313) is 1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione is CC(C)CN1/C(=[N+]2/CCCC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione?
The InChIKey is UBNQFYFQROCDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O2/c1-11(2)9-22-13-14(19(4)17(24)20(5)15(13)23)18-16(22)21-8-6-7-12(3)10-21/h11-13H,6-10H2,1-5H3/q+1.
What are the key properties of 1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione?
1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione has a molecular weight of 334.44 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione is sourced from PubChem (CID 73327313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).