cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium

C13H18N5O2+ — CID 75094333

IUPACcyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
SMILESCn1c(=O)c2c(n(C)c1=O)=N/C(=[NH+]/C1CCCCC1)N=2
InChIInChI=1S/C13H17N5O2/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3/p+1/b14-12+
InChIKeyJJAIZZBBNJEWPU-WYMLVPIESA-O
MW276.32 g/mol
LogP-2.89
Rot. Bonds1

About cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium

cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium (PubChem CID 75094333) has the molecular formula C13H18N5O2+ and a molecular weight of 276.32 g/mol. Its IUPAC name is cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium.

Molecular Properties

Compound Namecyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
PubChem CID75094333
Molecular FormulaC13H18N5O2+
Molecular Weight276.32 g/mol
Exact Mass276.15
IUPAC Namecyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
SMILESCn1c(=O)c2c(n(C)c1=O)=N/C(=[NH+]/C1CCCCC1)N=2
InChIInChI=1S/C13H17N5O2/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3/p+1/b14-12+
InChIKeyJJAIZZBBNJEWPU-WYMLVPIESA-O
XLogP-2.89
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-2.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'(1'H,3'H)-dione
CID 619179
1-cyclopentyl-8,8-dipropyl-3H-purine-2,6-dione
CID 129671488
3-Dodecylpurine-2,6,8-trione
CID 66845169
1-Hexyl-3-methylpurine-2,6,8-trione
CID 69697300
8-Amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione
CID 70041271
4-Amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
CID 118467449
1-(7-aminooctyl)-8,8-dimethyl-3H-purine-2,6-dione
CID 141597060
8-(4-amino-4-piperidin-1-ylbutyl)-8-methyl-3H-purine-2,6-dione
CID 150192833
1',3'-Dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione
CID 6940495
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium
CID 73328648
N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetamide
CID 74699757
8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 75118145

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium?
The IUPAC name of cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium (CID 75094333) is cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium.
What is the SMILES notation for cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium?
The canonical SMILES for cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium is Cn1c(=O)c2c(n(C)c1=O)=N/C(=[NH+]/C1CCCCC1)N=2.
What is the InChIKey of cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium?
The InChIKey is JJAIZZBBNJEWPU-WYMLVPIESA-O. The full InChI is InChI=1S/C13H17N5O2/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3/p+1/b14-12+.
What are the key properties of cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium?
cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium has a molecular weight of 276.32 g/mol, XLogP of -2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium is sourced from PubChem (CID 75094333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).