7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione

C23H21ClN4O5 — CID 42862842

IUPAC7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2CC(=O)c2ccc(Cl)cc2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C23H21ClN4O5/c1-32-11-10-27-22(30)20-21(28(23(27)31)17-4-3-5-18(12-17)33-2)25-14-26(20)13-19(29)15-6-8-16(24)9-7-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyCSSTZMJQCQIGKJ-UHFFFAOYSA-N
MW468.90 g/mol
LogP2.54
Rot. Bonds8

About 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione

7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione (PubChem CID 42862842) has the molecular formula C23H21ClN4O5 and a molecular weight of 468.90 g/mol. Its IUPAC name is 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
PubChem CID42862842
Molecular FormulaC23H21ClN4O5
Molecular Weight468.90 g/mol
Exact Mass468.12
IUPAC Name7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2CC(=O)c2ccc(Cl)cc2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C23H21ClN4O5/c1-32-11-10-27-22(30)20-21(28(23(27)31)17-4-3-5-18(12-17)33-2)25-14-26(20)13-19(29)15-6-8-16(24)9-7-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyCSSTZMJQCQIGKJ-UHFFFAOYSA-N
XLogP2.54
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione with MolForge

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Related Compounds

7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 46163703
3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione
CID 46061318
7-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862730
3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione
CID 42862891
3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione
CID 46061674
7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 42862831
1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862902
1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862896
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582
7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione
CID 46062180
1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
CID 46061385
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061586

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione?
The IUPAC name of 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione (CID 42862842) is 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione?
The canonical SMILES for 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione is COCCn1c(=O)c2c(ncn2CC(=O)c2ccc(Cl)cc2)n(-c2cccc(OC)c2)c1=O.
What is the InChIKey of 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione?
The InChIKey is CSSTZMJQCQIGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5/c1-32-11-10-27-22(30)20-21(28(23(27)31)17-4-3-5-18(12-17)33-2)25-14-26(20)13-19(29)15-6-8-16(24)9-7-15/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione?
7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione has a molecular weight of 468.90 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 42862842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).