8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione

C19H25N5O3 — CID 2987290

IUPAC8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H25N5O3/c1-21(12-14-8-6-5-7-9-14)13-15-20-17-16(24(15)10-11-27-4)18(25)23(3)19(26)22(17)2/h5-9H,10-13H2,1-4H3
InChIKeyHWJHNDCTZXUJBL-UHFFFAOYSA-N
MW371.44 g/mol
LogP0.71
Rot. Bonds7

About 8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione

8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 2987290) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID2987290
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H25N5O3/c1-21(12-14-8-6-5-7-9-14)13-15-20-17-16(24(15)10-11-27-4)18(25)23(3)19(26)22(17)2/h5-9H,10-13H2,1-4H3
InChIKeyHWJHNDCTZXUJBL-UHFFFAOYSA-N
XLogP0.71
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione (CID 2987290) is 8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione is COCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is HWJHNDCTZXUJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-21(12-14-8-6-5-7-9-14)13-15-20-17-16(24(15)10-11-27-4)18(25)23(3)19(26)22(17)2/h5-9H,10-13H2,1-4H3.
What are the key properties of 8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 371.44 g/mol, XLogP of 0.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 2987290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).