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

C21H18Cl2N4O3 — CID 46061674

IUPAC3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H18Cl2N4O3/c1-30-10-9-26-20(28)18-19(27(21(26)29)16-7-4-6-15(22)11-16)24-13-25(18)12-14-5-2-3-8-17(14)23/h2-8,11,13H,9-10,12H2,1H3
InChIKeyJOXNOMLNMZIIDB-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.35
Rot. Bonds6

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

3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione (PubChem CID 46061674) has the molecular formula C21H18Cl2N4O3 and a molecular weight of 445.31 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione
PubChem CID46061674
Molecular FormulaC21H18Cl2N4O3
Molecular Weight445.31 g/mol
Exact Mass444.08
IUPAC Name3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H18Cl2N4O3/c1-30-10-9-26-20(28)18-19(27(21(26)29)16-7-4-6-15(22)11-16)24-13-25(18)12-14-5-2-3-8-17(14)23/h2-8,11,13H,9-10,12H2,1H3
InChIKeyJOXNOMLNMZIIDB-UHFFFAOYSA-N
XLogP3.35
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione?
The IUPAC name of 3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione (CID 46061674) is 3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione?
The canonical SMILES for 3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione is COCCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(Cl)c2)c1=O.
What is the InChIKey of 3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione?
The InChIKey is JOXNOMLNMZIIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3/c1-30-10-9-26-20(28)18-19(27(21(26)29)16-7-4-6-15(22)11-16)24-13-25(18)12-14-5-2-3-8-17(14)23/h2-8,11,13H,9-10,12H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione?
3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione has a molecular weight of 445.31 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione is sourced from PubChem (CID 46061674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).