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

C25H29N5O2 — CID 663312

IUPAC8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C25H29N5O2/c1-27(17-20-13-8-5-9-14-20)18-21-26-23-22(24(31)29(3)25(32)28(23)2)30(21)16-10-15-19-11-6-4-7-12-19/h4-9,11-14H,10,15-18H2,1-3H3
InChIKeyMWCSXTGSSKNQJY-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.70
Rot. Bonds8

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

8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 663312) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID663312
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C25H29N5O2/c1-27(17-20-13-8-5-9-14-20)18-21-26-23-22(24(31)29(3)25(32)28(23)2)30(21)16-10-15-19-11-6-4-7-12-19/h4-9,11-14H,10,15-18H2,1-3H3
InChIKeyMWCSXTGSSKNQJY-UHFFFAOYSA-N
XLogP2.70
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.70
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-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione (CID 663312) is 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione is CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1.
What is the InChIKey of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is MWCSXTGSSKNQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-27(17-20-13-8-5-9-14-20)18-21-26-23-22(24(31)29(3)25(32)28(23)2)30(21)16-10-15-19-11-6-4-7-12-19/h4-9,11-14H,10,15-18H2,1-3H3.
What are the key properties of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 431.54 g/mol, XLogP of 2.70, 8 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-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 663312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).