7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C17H21N6O4+ — CID 78437653

IUPAC7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CN2CCN(C(=O)c3ccco3)CC2)N(C)C1=O
InChIInChI=1S/C17H21N6O4/c1-19-14-13(16(25)20(2)17(19)26)23(10-18-14)11-21-5-7-22(8-6-21)15(24)12-4-3-9-27-12/h3-4,9-10,13H,5-8,11H2,1-2H3/q+1
InChIKeyGOHZRPLCVPWVQU-UHFFFAOYSA-N
MW373.39 g/mol
LogP-0.66
Rot. Bonds3

About 7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78437653) has the molecular formula C17H21N6O4+ and a molecular weight of 373.39 g/mol. Its IUPAC name is 7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78437653
Molecular FormulaC17H21N6O4+
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Name7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CN2CCN(C(=O)c3ccco3)CC2)N(C)C1=O
InChIInChI=1S/C17H21N6O4/c1-19-14-13(16(25)20(2)17(19)26)23(10-18-14)11-21-5-7-22(8-6-21)15(24)12-4-3-9-27-12/h3-4,9-10,13H,5-8,11H2,1-2H3/q+1
InChIKeyGOHZRPLCVPWVQU-UHFFFAOYSA-N
XLogP-0.66
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203221
2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 78354017
[4-(1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 844559
[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium
CID 156593224
4-[4-(furan-2-carbonyl)piperazin-1-yl]butan-2-one
CID 82131455
1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
CID 78180831
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
furan-2-yl-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]methanone
CID 44582763
[4-(3-ethyl-3-methylpentyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 71096247
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
furan-2-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94897133
3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030070

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78437653) is 7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC=[N+]2CN2CCN(C(=O)c3ccco3)CC2)N(C)C1=O.
What is the InChIKey of 7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is GOHZRPLCVPWVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N6O4/c1-19-14-13(16(25)20(2)17(19)26)23(10-18-14)11-21-5-7-22(8-6-21)15(24)12-4-3-9-27-12/h3-4,9-10,13H,5-8,11H2,1-2H3/q+1.
What are the key properties of 7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 373.39 g/mol, XLogP of -0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78437653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).