8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione

C13H19N5O2 — CID 114402142

IUPAC8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione
SMILESCCC1CCC(N)(c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)CC1
InChIInChI=1S/C13H19N5O2/c1-2-7-3-5-13(14,6-4-7)11-15-8-9(16-11)17-12(20)18-10(8)19/h7H,2-6,14H2,1H3,(H3,15,16,17,18,19,20)
InChIKeyVJWYIWUJLUSCQI-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.69
Rot. Bonds2

About 8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione

8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione (PubChem CID 114402142) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione
PubChem CID114402142
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione
SMILESCCC1CCC(N)(c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)CC1
InChIInChI=1S/C13H19N5O2/c1-2-7-3-5-13(14,6-4-7)11-15-8-9(16-11)17-12(20)18-10(8)19/h7H,2-6,14H2,1H3,(H3,15,16,17,18,19,20)
InChIKeyVJWYIWUJLUSCQI-UHFFFAOYSA-N
XLogP0.69
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione (CID 114402142) is 8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione is CCC1CCC(N)(c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)CC1.
What is the InChIKey of 8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is VJWYIWUJLUSCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-2-7-3-5-13(14,6-4-7)11-15-8-9(16-11)17-12(20)18-10(8)19/h7H,2-6,14H2,1H3,(H3,15,16,17,18,19,20).
What are the key properties of 8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione?
8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 277.33 g/mol, XLogP of 0.69, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).