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

C16H19N5O2 — CID 650949

IUPAC8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCN(Cc1ccccc1)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H19N5O2/c1-19(9-11-7-5-4-6-8-11)10-12-17-13-14(18-12)20(2)16(23)21(3)15(13)22/h4-8H,9-10H2,1-3H3,(H,17,18)
InChIKeyLLVGFPWNUPYYTQ-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.59
Rot. Bonds4

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

8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 650949) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID650949
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCN(Cc1ccccc1)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H19N5O2/c1-19(9-11-7-5-4-6-8-11)10-12-17-13-14(18-12)20(2)16(23)21(3)15(13)22/h4-8H,9-10H2,1-3H3,(H,17,18)
InChIKeyLLVGFPWNUPYYTQ-UHFFFAOYSA-N
XLogP0.59
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 650949) is 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione is CN(Cc1ccccc1)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is LLVGFPWNUPYYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-19(9-11-7-5-4-6-8-11)10-12-17-13-14(18-12)20(2)16(23)21(3)15(13)22/h4-8H,9-10H2,1-3H3,(H,17,18).
What are the key properties of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 313.36 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 650949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).