8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione

C15H24N5O2+ — CID 75118145

IUPAC8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCN1C(=O)C2C(=NC(NC3CCCCC3)=[N+]2C)N(C)C1=O
InChIInChI=1S/C15H23N5O2/c1-4-20-13(21)11-12(19(3)15(20)22)17-14(18(11)2)16-10-8-6-5-7-9-10/h10-11H,4-9H2,1-3H3/p+1
InChIKeyVXJQJINVEUQLOY-UHFFFAOYSA-O
MW306.39 g/mol
LogP0.60
Rot. Bonds2

About 8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione

8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 75118145) has the molecular formula C15H24N5O2+ and a molecular weight of 306.39 g/mol. Its IUPAC name is 8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID75118145
Molecular FormulaC15H24N5O2+
Molecular Weight306.39 g/mol
Exact Mass306.19
IUPAC Name8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCN1C(=O)C2C(=NC(NC3CCCCC3)=[N+]2C)N(C)C1=O
InChIInChI=1S/C15H23N5O2/c1-4-20-13(21)11-12(19(3)15(20)22)17-14(18(11)2)16-10-8-6-5-7-9-10/h10-11H,4-9H2,1-3H3/p+1
InChIKeyVXJQJINVEUQLOY-UHFFFAOYSA-O
XLogP0.60
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
N-(4-acetylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-yl)acetamide
CID 145918504
8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione
CID 58099827
1,8-dimethyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 59525151
7-cyclohexyl-1,3,4-trimethyl-8-piperazin-1-yl-5H-purine-2,6-dione
CID 70129820
1-Methyl-2,4-dioxotetrahydropteridine
CID 70269971
4-Amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
CID 118467449
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 75118145) is 8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione is CCN1C(=O)C2C(=NC(NC3CCCCC3)=[N+]2C)N(C)C1=O.
What is the InChIKey of 8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is VXJQJINVEUQLOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N5O2/c1-4-20-13(21)11-12(19(3)15(20)22)17-14(18(11)2)16-10-8-6-5-7-9-10/h10-11H,4-9H2,1-3H3/p+1.
What are the key properties of 8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 306.39 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75118145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).