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

C22H21ClN4O4 — CID 46061736

IUPAC7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2ccccc2OC)c1=O
InChIInChI=1S/C22H21ClN4O4/c1-30-12-11-26-21(28)19-20(24-14-25(19)13-15-7-3-4-8-16(15)23)27(22(26)29)17-9-5-6-10-18(17)31-2/h3-10,14H,11-13H2,1-2H3
InChIKeyWOUFGLFPOBLWDQ-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.71
Rot. Bonds7

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

7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione (PubChem CID 46061736) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione
PubChem CID46061736
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2ccccc2OC)c1=O
InChIInChI=1S/C22H21ClN4O4/c1-30-12-11-26-21(28)19-20(24-14-25(19)13-15-7-3-4-8-16(15)23)27(22(26)29)17-9-5-6-10-18(17)31-2/h3-10,14H,11-13H2,1-2H3
InChIKeyWOUFGLFPOBLWDQ-UHFFFAOYSA-N
XLogP2.71
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061745
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 42862787
1-(2-methoxyethyl)-7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)purine-2,6-dione
CID 46163831
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 46060955
7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 46163703
3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione
CID 46061674
7-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061753
1-(2-methoxyethyl)-3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061226
2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062012
7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione
CID 46163738
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061586
7-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862730

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione (CID 46061736) is 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione is COCCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2ccccc2OC)c1=O.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione?
The InChIKey is WOUFGLFPOBLWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-30-12-11-26-21(28)19-20(24-14-25(19)13-15-7-3-4-8-16(15)23)27(22(26)29)17-9-5-6-10-18(17)31-2/h3-10,14H,11-13H2,1-2H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione?
7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione has a molecular weight of 440.89 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 46061736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).