1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione

C21H32N4O2 — CID 141056104

IUPAC1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione
SMILESO=c1c2[nH]cnc2n(CCC2CCCCC2)c(=O)n1CCC1CCCCC1
InChIInChI=1S/C21H32N4O2/c26-20-18-19(23-15-22-18)24(13-11-16-7-3-1-4-8-16)21(27)25(20)14-12-17-9-5-2-6-10-17/h15-17H,1-14H2,(H,22,23)
InChIKeyQVIVHXZODBULEI-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.83
Rot. Bonds6

About 1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione

1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione (PubChem CID 141056104) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione
PubChem CID141056104
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione
SMILESO=c1c2[nH]cnc2n(CCC2CCCCC2)c(=O)n1CCC1CCCCC1
InChIInChI=1S/C21H32N4O2/c26-20-18-19(23-15-22-18)24(13-11-16-7-3-1-4-8-16)21(27)25(20)14-12-17-9-5-2-6-10-17/h15-17H,1-14H2,(H,22,23)
InChIKeyQVIVHXZODBULEI-UHFFFAOYSA-N
XLogP3.83
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione?
The IUPAC name of 1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione (CID 141056104) is 1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione is O=c1c2[nH]cnc2n(CCC2CCCCC2)c(=O)n1CCC1CCCCC1.
What is the InChIKey of 1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione?
The InChIKey is QVIVHXZODBULEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c26-20-18-19(23-15-22-18)24(13-11-16-7-3-1-4-8-16)21(27)25(20)14-12-17-9-5-2-6-10-17/h15-17H,1-14H2,(H,22,23).
What are the key properties of 1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione?
1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione has a molecular weight of 372.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 141056104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).