7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione

C24H25ClN4O3 — CID 132818916

IUPAC7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccccc3Cl)n2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C24H25ClN4O3/c1-24(2,3)16-12-10-15(11-13-16)14-29-19-20(27(4)23(31)28(5)21(19)30)26-22(29)32-18-9-7-6-8-17(18)25/h6-13H,14H2,1-5H3
InChIKeyGZBPKJOIBJBOGS-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.23
Rot. Bonds4

About 7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione

7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 132818916) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID132818916
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccccc3Cl)n2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C24H25ClN4O3/c1-24(2,3)16-12-10-15(11-13-16)14-29-19-20(27(4)23(31)28(5)21(19)30)26-22(29)32-18-9-7-6-8-17(18)25/h6-13H,14H2,1-5H3
InChIKeyGZBPKJOIBJBOGS-UHFFFAOYSA-N
XLogP4.23
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 5181343
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3730046
8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1303457
1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 90403709
8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione
CID 5006091

Frequently Asked Questions

What is the IUPAC name of 7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione (CID 132818916) is 7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccccc3Cl)n2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is GZBPKJOIBJBOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-24(2,3)16-12-10-15(11-13-16)14-29-19-20(27(4)23(31)28(5)21(19)30)26-22(29)32-18-9-7-6-8-17(18)25/h6-13H,14H2,1-5H3.
What are the key properties of 7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione?
7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione has a molecular weight of 452.94 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 132818916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).