3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione

C25H25N5O3S — CID 112808566

IUPAC3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
SMILESCc1oc(-c2cccs2)nc1Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H25N5O3S/c1-16(2)12-28-15-26-22-21(28)24(31)30(25(32)29(22)13-18-8-5-4-6-9-18)14-19-17(3)33-23(27-19)20-10-7-11-34-20/h4-11,15-16H,12-14H2,1-3H3
InChIKeyYCLGMTQJUOJAQU-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.14
Rot. Bonds7

About 3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione

3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione (PubChem CID 112808566) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
PubChem CID112808566
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
SMILESCc1oc(-c2cccs2)nc1Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H25N5O3S/c1-16(2)12-28-15-26-22-21(28)24(31)30(25(32)29(22)13-18-8-5-4-6-9-18)14-19-17(3)33-23(27-19)20-10-7-11-34-20/h4-11,15-16H,12-14H2,1-3H3
InChIKeyYCLGMTQJUOJAQU-UHFFFAOYSA-N
XLogP4.14
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione with MolForge

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Related Compounds

2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
CID 112784056
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110
3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione
CID 3923214
1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-propylbenzimidazol-2-one
CID 31522663
3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione
CID 4006942
1-ethyl-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 99836538
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 3311804
N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide
CID 24554610
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-methylpropyl)quinazoline-2,4-dione
CID 95917380
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 33109910
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chlorophenyl)acetamide
CID 4680324

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione (CID 112808566) is 3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione is Cc1oc(-c2cccs2)nc1Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
The InChIKey is YCLGMTQJUOJAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-16(2)12-28-15-26-22-21(28)24(31)30(25(32)29(22)13-18-8-5-4-6-9-18)14-19-17(3)33-23(27-19)20-10-7-11-34-20/h4-11,15-16H,12-14H2,1-3H3.
What are the key properties of 3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione has a molecular weight of 475.57 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 112808566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).