7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione

C20H17ClN4O2 — CID 46046964

IUPAC7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccccc2)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H17ClN4O2/c1-2-24-19(26)17-18(22-13-23(17)12-14-6-4-3-5-7-14)25(20(24)27)16-10-8-15(21)9-11-16/h3-11,13H,2,12H2,1H3
InChIKeyCTFJSYWATDKUNI-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.07
Rot. Bonds4

About 7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione

7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione (PubChem CID 46046964) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione
PubChem CID46046964
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccccc2)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H17ClN4O2/c1-2-24-19(26)17-18(22-13-23(17)12-14-6-4-3-5-7-14)25(20(24)27)16-10-8-15(21)9-11-16/h3-11,13H,2,12H2,1H3
InChIKeyCTFJSYWATDKUNI-UHFFFAOYSA-N
XLogP3.07
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Fenethylline Hydrochloride
CID 102710
HC-030031
CID 1150897
Arofylline
CID 166553
8-(3-Chlorostyryl)caffeine
CID 5353365
Kmup 1
CID 10453764
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
CID 2822876
Stk237441
CID 2785128
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448756
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
8-[(Benzyl-methyl-amino)-methyl]-1,3-dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione
CID 651947

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione (CID 46046964) is 7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2ccccc2)n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione?
The InChIKey is CTFJSYWATDKUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-2-24-19(26)17-18(22-13-23(17)12-14-6-4-3-5-7-14)25(20(24)27)16-10-8-15(21)9-11-16/h3-11,13H,2,12H2,1H3.
What are the key properties of 7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione?
7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione has a molecular weight of 380.84 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione is sourced from PubChem (CID 46046964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).