7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C15H13FN4O3 — CID 7856335

IUPAC7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)c2ccccc2F)n(C)c1=O
InChIInChI=1S/C15H13FN4O3/c1-18-13-12(14(22)19(2)15(18)23)20(8-17-13)7-11(21)9-5-3-4-6-10(9)16/h3-6,8H,7H2,1-2H3
InChIKeyMWNVAZOMGWXASC-UHFFFAOYSA-N
MW316.29 g/mol
LogP0.46
Rot. Bonds3

About 7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 7856335) has the molecular formula C15H13FN4O3 and a molecular weight of 316.29 g/mol. Its IUPAC name is 7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID7856335
Molecular FormulaC15H13FN4O3
Molecular Weight316.29 g/mol
Exact Mass316.10
IUPAC Name7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)c2ccccc2F)n(C)c1=O
InChIInChI=1S/C15H13FN4O3/c1-18-13-12(14(22)19(2)15(18)23)20(8-17-13)7-11(21)9-5-3-4-6-10(9)16/h3-6,8H,7H2,1-2H3
InChIKeyMWNVAZOMGWXASC-UHFFFAOYSA-N
XLogP0.46
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 16534978
N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3950814
7-[2-(4-hydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 17410865
1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione
CID 38833556
(2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 9360657
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
7-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 16534956
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 41221076
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16535012
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide
CID 3057490

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 7856335) is 7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)c2ccccc2F)n(C)c1=O.
What is the InChIKey of 7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MWNVAZOMGWXASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O3/c1-18-13-12(14(22)19(2)15(18)23)20(8-17-13)7-11(21)9-5-3-4-6-10(9)16/h3-6,8H,7H2,1-2H3.
What are the key properties of 7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 316.29 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7856335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).