7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione

C20H24N4O4 — CID 10430100

IUPAC7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(CCC(C)=O)c(=O)c2c1ncn2Cc1ccc(OC)cc1
InChIInChI=1S/C20H24N4O4/c1-4-10-23-18-17(19(26)24(20(23)27)11-9-14(2)25)22(13-21-18)12-15-5-7-16(28-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3
InChIKeyPXJULWRJUIJKHR-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.81
Rot. Bonds8

About 7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione

7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione (PubChem CID 10430100) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione
PubChem CID10430100
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(CCC(C)=O)c(=O)c2c1ncn2Cc1ccc(OC)cc1
InChIInChI=1S/C20H24N4O4/c1-4-10-23-18-17(19(26)24(20(23)27)11-9-14(2)25)22(13-21-18)12-15-5-7-16(28-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3
InChIKeyPXJULWRJUIJKHR-UHFFFAOYSA-N
XLogP1.81
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047381
3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 11235036
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
CID 20601395
3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061059
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 42862787
3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 46047235
3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione
CID 3923214
methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate
CID 46062054
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3577760
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-4,7-dione
CID 59823049

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione (CID 10430100) is 7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione is CCCn1c(=O)n(CCC(C)=O)c(=O)c2c1ncn2Cc1ccc(OC)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione?
The InChIKey is PXJULWRJUIJKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-4-10-23-18-17(19(26)24(20(23)27)11-9-14(2)25)22(13-21-18)12-15-5-7-16(28-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3.
What are the key properties of 7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione?
7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione has a molecular weight of 384.44 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione is sourced from PubChem (CID 10430100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).