1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione

C25H26N4O2 — CID 46163710

IUPAC1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione
SMILESCC(c1ccccc1)n1cnc2c1c(=O)n(C1CCCCC1)c(=O)n2-c1ccccc1
InChIInChI=1S/C25H26N4O2/c1-18(19-11-5-2-6-12-19)27-17-26-23-22(27)24(30)29(21-15-9-4-10-16-21)25(31)28(23)20-13-7-3-8-14-20/h2-3,5-8,11-14,17-18,21H,4,9-10,15-16H2,1H3
InChIKeyNEOYBZMIAYYARG-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.46
Rot. Bonds4

About 1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione

1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione (PubChem CID 46163710) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione
PubChem CID46163710
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione
SMILESCC(c1ccccc1)n1cnc2c1c(=O)n(C1CCCCC1)c(=O)n2-c1ccccc1
InChIInChI=1S/C25H26N4O2/c1-18(19-11-5-2-6-12-19)27-17-26-23-22(27)24(30)29(21-15-9-4-10-16-21)25(31)28(23)20-13-7-3-8-14-20/h2-3,5-8,11-14,17-18,21H,4,9-10,15-16H2,1H3
InChIKeyNEOYBZMIAYYARG-UHFFFAOYSA-N
XLogP4.46
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione?
The IUPAC name of 1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione (CID 46163710) is 1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione?
The canonical SMILES for 1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione is CC(c1ccccc1)n1cnc2c1c(=O)n(C1CCCCC1)c(=O)n2-c1ccccc1.
What is the InChIKey of 1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione?
The InChIKey is NEOYBZMIAYYARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18(19-11-5-2-6-12-19)27-17-26-23-22(27)24(30)29(21-15-9-4-10-16-21)25(31)28(23)20-13-7-3-8-14-20/h2-3,5-8,11-14,17-18,21H,4,9-10,15-16H2,1H3.
What are the key properties of 1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione?
1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione has a molecular weight of 414.51 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 46163710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).