3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione

C15H20N4O3 — CID 121279345

IUPAC3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCC1CCC(=O)CC1)c(=O)n2C
InChIInChI=1S/C15H20N4O3/c1-17-9-16-13-12(17)14(21)19(15(22)18(13)2)8-7-10-3-5-11(20)6-4-10/h9-10H,3-8H2,1-2H3
InChIKeyUJOXTLZKFFDLQC-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.58
Rot. Bonds3

About 3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione

3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione (PubChem CID 121279345) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
PubChem CID121279345
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCC1CCC(=O)CC1)c(=O)n2C
InChIInChI=1S/C15H20N4O3/c1-17-9-16-13-12(17)14(21)19(15(22)18(13)2)8-7-10-3-5-11(20)6-4-10/h9-10H,3-8H2,1-2H3
InChIKeyUJOXTLZKFFDLQC-UHFFFAOYSA-N
XLogP0.58
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 161496424
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 145188786
7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione
CID 121279396
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209
3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid
CID 175025506
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
3,7-dimethyl-1-[3-(2-methylpiperidin-1-yl)propyl]purine-2,6-dione
CID 56810324
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione (CID 121279345) is 3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CCC1CCC(=O)CC1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione?
The InChIKey is UJOXTLZKFFDLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-17-9-16-13-12(17)14(21)19(15(22)18(13)2)8-7-10-3-5-11(20)6-4-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione?
3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione has a molecular weight of 304.35 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione is sourced from PubChem (CID 121279345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).