1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione

C23H22N4O5 — CID 46061385

IUPAC1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2CC(=O)c2cccc(OC)c2)n(-c2ccccc2OC)c1=O
InChIInChI=1S/C23H22N4O5/c1-4-26-22(29)20-21(27(23(26)30)17-10-5-6-11-19(17)32-3)24-14-25(20)13-18(28)15-8-7-9-16(12-15)31-2/h5-12,14H,4,13H2,1-3H3
InChIKeyMSPCNPULRMMAGU-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.27
Rot. Bonds7

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

1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione (PubChem CID 46061385) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
PubChem CID46061385
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2CC(=O)c2cccc(OC)c2)n(-c2ccccc2OC)c1=O
InChIInChI=1S/C23H22N4O5/c1-4-26-22(29)20-21(27(23(26)30)17-10-5-6-11-19(17)32-3)24-14-25(20)13-18(28)15-8-7-9-16(12-15)31-2/h5-12,14H,4,13H2,1-3H3
InChIKeyMSPCNPULRMMAGU-UHFFFAOYSA-N
XLogP2.27
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990503
3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione
CID 46061318
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061745
3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061463
ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate
CID 46061518
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 42863251
1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 42853191
7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862842
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061586
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 42862787
1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862896
1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862793

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione (CID 46061385) is 1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione is CCn1c(=O)c2c(ncn2CC(=O)c2cccc(OC)c2)n(-c2ccccc2OC)c1=O.
What is the InChIKey of 1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione?
The InChIKey is MSPCNPULRMMAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-4-26-22(29)20-21(27(23(26)30)17-10-5-6-11-19(17)32-3)24-14-25(20)13-18(28)15-8-7-9-16(12-15)31-2/h5-12,14H,4,13H2,1-3H3.
What are the key properties of 1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione?
1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione has a molecular weight of 434.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 46061385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).