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

C23H27N5O3 — CID 4006942

IUPAC3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione
SMILESCc1noc(C)c1Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H27N5O3/c1-15(2)10-11-26-14-24-21-20(26)22(29)28(13-19-16(3)25-31-17(19)4)23(30)27(21)12-18-8-6-5-7-9-18/h5-9,14-15H,10-13H2,1-4H3
InChIKeySRWIHHZBEFPFOQ-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.11
Rot. Bonds7

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

3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 4006942) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione
PubChem CID4006942
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione
SMILESCc1noc(C)c1Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H27N5O3/c1-15(2)10-11-26-14-24-21-20(26)22(29)28(13-19-16(3)25-31-17(19)4)23(30)27(21)12-18-8-6-5-7-9-18/h5-9,14-15H,10-13H2,1-4H3
InChIKeySRWIHHZBEFPFOQ-UHFFFAOYSA-N
XLogP3.11
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]acetate
CID 5136693
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide
CID 5132337
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 5030995
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 4519645
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-(3-methylbutyl)purine-2,6-dione
CID 3918955
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 3875371
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 4990626
3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 4027315
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 4001827
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3578808
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
3-benzyl-7-(2-methylpropyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
CID 112808566

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione (CID 4006942) is 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione is Cc1noc(C)c1Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is SRWIHHZBEFPFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15(2)10-11-26-14-24-21-20(26)22(29)28(13-19-16(3)25-31-17(19)4)23(30)27(21)12-18-8-6-5-7-9-18/h5-9,14-15H,10-13H2,1-4H3.
What are the key properties of 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione?
3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 421.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 4006942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).