3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione

C13H19N5O2 — CID 82465179

IUPAC3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione
SMILESCNCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C1CCCCC1
InChIInChI=1S/C13H19N5O2/c1-14-7-9-15-10-11(16-9)18(13(20)17-12(10)19)8-5-3-2-4-6-8/h8,14H,2-7H2,1H3,(H,15,16)(H,17,19,20)
InChIKeyHWWRNKWQCMANEM-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.64
Rot. Bonds3

About 3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione

3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione (PubChem CID 82465179) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione
PubChem CID82465179
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione
SMILESCNCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C1CCCCC1
InChIInChI=1S/C13H19N5O2/c1-14-7-9-15-10-11(16-9)18(13(20)17-12(10)19)8-5-3-2-4-6-8/h8,14H,2-7H2,1H3,(H,15,16)(H,17,19,20)
InChIKeyHWWRNKWQCMANEM-UHFFFAOYSA-N
XLogP0.64
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione (CID 82465179) is 3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione is CNCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione?
The InChIKey is HWWRNKWQCMANEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-14-7-9-15-10-11(16-9)18(13(20)17-12(10)19)8-5-3-2-4-6-8/h8,14H,2-7H2,1H3,(H,15,16)(H,17,19,20).
What are the key properties of 3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione?
3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione has a molecular weight of 277.33 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-8-(methylaminomethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 82465179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).