1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione

C17H20N4O3 — CID 47045323

IUPAC1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione
SMILESCC(C)Oc1cccc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C17H20N4O3/c1-11(2)24-13-7-5-6-12(8-13)9-21-10-18-15-14(21)16(22)20(4)17(23)19(15)3/h5-8,10-11H,9H2,1-4H3
InChIKeyGALOCPUJGXWWBI-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.27
Rot. Bonds4

About 1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione

1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione (PubChem CID 47045323) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione
PubChem CID47045323
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione
SMILESCC(C)Oc1cccc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C17H20N4O3/c1-11(2)24-13-7-5-6-12(8-13)9-21-10-18-15-14(21)16(22)20(4)17(23)19(15)3/h5-8,10-11H,9H2,1-4H3
InChIKeyGALOCPUJGXWWBI-UHFFFAOYSA-N
XLogP1.27
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 4808156
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
(3-methylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 42979961
7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione
CID 11544137
7-benzyl-1-bromo-3-methylpurine-2,6-dione
CID 141307153
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290
7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51040379
1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 42853191
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione (CID 47045323) is 1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione is CC(C)Oc1cccc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione?
The InChIKey is GALOCPUJGXWWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11(2)24-13-7-5-6-12(8-13)9-21-10-18-15-14(21)16(22)20(4)17(23)19(15)3/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione?
1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione has a molecular weight of 328.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 47045323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).