8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

C24H27N5O2 — CID 663244

IUPAC8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C24H27N5O2/c1-26(16-19-12-8-5-9-13-19)17-20-25-22-21(23(30)28(3)24(31)27(22)2)29(20)15-14-18-10-6-4-7-11-18/h4-13H,14-17H2,1-3H3
InChIKeySWLNPFSZEOGCNI-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.31
Rot. Bonds7

About 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 663244) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID663244
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C24H27N5O2/c1-26(16-19-12-8-5-9-13-19)17-20-25-22-21(23(30)28(3)24(31)27(22)2)29(20)15-14-18-10-6-4-7-11-18/h4-13H,14-17H2,1-3H3
InChIKeySWLNPFSZEOGCNI-UHFFFAOYSA-N
XLogP2.31
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (CID 663244) is 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1.
What is the InChIKey of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is SWLNPFSZEOGCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-26(16-19-12-8-5-9-13-19)17-20-25-22-21(23(30)28(3)24(31)27(22)2)29(20)15-14-18-10-6-4-7-11-18/h4-13H,14-17H2,1-3H3.
What are the key properties of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 417.51 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 663244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).