3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione

C19H22N4O2 — CID 4878678

IUPAC3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione
SMILESCn1c(C2CCCCC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C19H22N4O2/c1-22-15-17(20-16(22)14-10-6-3-7-11-14)23(19(25)21-18(15)24)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,21,24,25)
InChIKeyDYMWRTXZSLZDAI-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.52
Rot. Bonds3

About 3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione

3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione (PubChem CID 4878678) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione
PubChem CID4878678
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione
SMILESCn1c(C2CCCCC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C19H22N4O2/c1-22-15-17(20-16(22)14-10-6-3-7-11-14)23(19(25)21-18(15)24)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,21,24,25)
InChIKeyDYMWRTXZSLZDAI-UHFFFAOYSA-N
XLogP2.52
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione?
The IUPAC name of 3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione (CID 4878678) is 3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione is Cn1c(C2CCCCC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione?
The InChIKey is DYMWRTXZSLZDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-22-15-17(20-16(22)14-10-6-3-7-11-14)23(19(25)21-18(15)24)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,21,24,25).
What are the key properties of 3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione?
3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione has a molecular weight of 338.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-cyclohexyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 4878678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).