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

C23H24N4O4 — CID 46060955

IUPAC1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2Cc2ccc(C)cc2)n(-c2ccccc2OC)c1=O
InChIInChI=1S/C23H24N4O4/c1-16-8-10-17(11-9-16)14-25-15-24-21-20(25)22(28)26(12-13-30-2)23(29)27(21)18-6-4-5-7-19(18)31-3/h4-11,15H,12-14H2,1-3H3
InChIKeyWEJHJGQFBHKQDI-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.36
Rot. Bonds7

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

1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 46060955) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID46060955
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2Cc2ccc(C)cc2)n(-c2ccccc2OC)c1=O
InChIInChI=1S/C23H24N4O4/c1-16-8-10-17(11-9-16)14-25-15-24-21-20(25)22(28)26(12-13-30-2)23(29)27(21)18-6-4-5-7-19(18)31-3/h4-11,15H,12-14H2,1-3H3
InChIKeyWEJHJGQFBHKQDI-UHFFFAOYSA-N
XLogP2.36
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 46060955) is 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione is COCCn1c(=O)c2c(ncn2Cc2ccc(C)cc2)n(-c2ccccc2OC)c1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is WEJHJGQFBHKQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-16-8-10-17(11-9-16)14-25-15-24-21-20(25)22(28)26(12-13-30-2)23(29)27(21)18-6-4-5-7-19(18)31-3/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione?
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 420.47 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46060955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).