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

C22H21ClN4O4 — CID 46163703

IUPAC7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C22H21ClN4O4/c1-30-11-10-26-21(28)19-20(24-14-25(19)13-15-6-3-4-9-18(15)23)27(22(26)29)16-7-5-8-17(12-16)31-2/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyDOHAONAFWAFDSH-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.71
Rot. Bonds7

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

7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione (PubChem CID 46163703) 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-(3-methoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
PubChem CID46163703
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C22H21ClN4O4/c1-30-11-10-26-21(28)19-20(24-14-25(19)13-15-6-3-4-9-18(15)23)27(22(26)29)16-7-5-8-17(12-16)31-2/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyDOHAONAFWAFDSH-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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione (CID 46163703) is 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione is COCCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(OC)c2)c1=O.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione?
The InChIKey is DOHAONAFWAFDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-30-11-10-26-21(28)19-20(24-14-25(19)13-15-6-3-4-9-18(15)23)27(22(26)29)16-7-5-8-17(12-16)31-2/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione?
7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-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-(3-methoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 46163703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).