3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione

C19H25N5O3 — CID 86911040

IUPAC3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione
SMILESCN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)CCOc1ccccc1
InChIInChI=1S/C19H25N5O3/c1-21(12-13-27-15-8-5-4-6-9-15)10-7-11-24-18(25)16-17(20-14-22(16)2)23(3)19(24)26/h4-6,8-9,14H,7,10-13H2,1-3H3
InChIKeyZXQDLITWXQMCLA-UHFFFAOYSA-N
MW371.44 g/mol
LogP0.83
Rot. Bonds8

About 3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione

3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione (PubChem CID 86911040) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione
PubChem CID86911040
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione
SMILESCN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)CCOc1ccccc1
InChIInChI=1S/C19H25N5O3/c1-21(12-13-27-15-8-5-4-6-9-15)10-7-11-24-18(25)16-17(20-14-22(16)2)23(3)19(24)26/h4-6,8-9,14H,7,10-13H2,1-3H3
InChIKeyZXQDLITWXQMCLA-UHFFFAOYSA-N
XLogP0.83
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione
CID 84603199
1-[3-[bis(2-methoxyethyl)amino]propyl]-3,7-dimethylpurine-2,6-dione
CID 78821497
1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione
CID 78826528
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939
2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide
CID 43052600
1-[3-[(2-hydroxycyclopentyl)methyl-methylamino]propyl]-3,7-dimethylpurine-2,6-dione
CID 109398346
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate
CID 42984471
3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione
CID 95584239
N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 55898087
1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione
CID 111108127
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate
CID 7828526
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione (CID 86911040) is 3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione is CN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)CCOc1ccccc1.
What is the InChIKey of 3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione?
The InChIKey is ZXQDLITWXQMCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-21(12-13-27-15-8-5-4-6-9-15)10-7-11-24-18(25)16-17(20-14-22(16)2)23(3)19(24)26/h4-6,8-9,14H,7,10-13H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione?
3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione has a molecular weight of 371.44 g/mol, XLogP of 0.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione is sourced from PubChem (CID 86911040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).