7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione

C28H32N4O4 — CID 42862831

IUPAC7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCOc1ccc(C(=O)Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H32N4O4/c1-18(2)14-15-31-27(34)25-26(32(28(31)35)22-10-6-20(7-11-22)19(3)4)29-17-30(25)16-24(33)21-8-12-23(36-5)13-9-21/h6-13,17-19H,14-16H2,1-5H3
InChIKeyYXRSEYUYXVVSPW-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.41
Rot. Bonds9

About 7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione

7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione (PubChem CID 42862831) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
PubChem CID42862831
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCOc1ccc(C(=O)Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H32N4O4/c1-18(2)14-15-31-27(34)25-26(32(28(31)35)22-10-6-20(7-11-22)19(3)4)29-17-30(25)16-24(33)21-8-12-23(36-5)13-9-21/h6-13,17-19H,14-16H2,1-5H3
InChIKeyYXRSEYUYXVVSPW-UHFFFAOYSA-N
XLogP4.41
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione with MolForge

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Related Compounds

3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 46047235
3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione
CID 42862891
7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862842
3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione
CID 46047246
3-(4-chlorophenyl)-1-(3-methylbutyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46047294
1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione
CID 46060743
1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862902
ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate
CID 46061481
methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate
CID 46062054
3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 42853009
1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione
CID 42853159
methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate
CID 42863063

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The IUPAC name of 7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione (CID 42862831) is 7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The canonical SMILES for 7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione is COc1ccc(C(=O)Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The InChIKey is YXRSEYUYXVVSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-18(2)14-15-31-27(34)25-26(32(28(31)35)22-10-6-20(7-11-22)19(3)4)29-17-30(25)16-24(33)21-8-12-23(36-5)13-9-21/h6-13,17-19H,14-16H2,1-5H3.
What are the key properties of 7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione?
7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione has a molecular weight of 488.59 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione is sourced from PubChem (CID 42862831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).