8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

C16H19N5O3 — CID 939345

IUPAC8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C16H19N5O3/c1-19(2)15-17-13-12(14(22)18-16(23)20(13)3)21(15)9-10-24-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,22,23)
InChIKeyPTNXLRADAVPMHN-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.57
Rot. Bonds5

About 8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 939345) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID939345
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C16H19N5O3/c1-19(2)15-17-13-12(14(22)18-16(23)20(13)3)21(15)9-10-24-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,22,23)
InChIKeyPTNXLRADAVPMHN-UHFFFAOYSA-N
XLogP0.57
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (CID 939345) is 8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1.
What is the InChIKey of 8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is PTNXLRADAVPMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-19(2)15-17-13-12(14(22)18-16(23)20(13)3)21(15)9-10-24-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,22,23).
What are the key properties of 8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 329.36 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 939345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).