3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione

C23H23ClN4O3 — CID 42863312

IUPAC3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)c2c(ncn2CCOc2ccccc2)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C23H23ClN4O3/c1-16(2)14-27-22(29)20-21(28(23(27)30)19-11-7-6-10-18(19)24)25-15-26(20)12-13-31-17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3
InChIKeyUULTWPJFPPXBMW-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.74
Rot. Bonds7

About 3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione

3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 42863312) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID42863312
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)c2c(ncn2CCOc2ccccc2)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C23H23ClN4O3/c1-16(2)14-27-22(29)20-21(28(23(27)30)19-11-7-6-10-18(19)24)25-15-26(20)12-13-31-17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3
InChIKeyUULTWPJFPPXBMW-UHFFFAOYSA-N
XLogP3.74
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chlorophenyl)-7-[(4-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047159
3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047157
7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 42853124
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 69053348
3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 42863033
1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione
CID 46062312
3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione
CID 3923214
1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione
CID 46060743
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
3-(2-methylphenyl)-1-(2-methylpropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862734
3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione
CID 46047115
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione (CID 42863312) is 3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione is CC(C)Cn1c(=O)c2c(ncn2CCOc2ccccc2)n(-c2ccccc2Cl)c1=O.
What is the InChIKey of 3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is UULTWPJFPPXBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-16(2)14-27-22(29)20-21(28(23(27)30)19-11-7-6-10-18(19)24)25-15-26(20)12-13-31-17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione?
3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 438.92 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 42863312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).