8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C16H14ClFN4O4 — CID 24617825

IUPAC8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(F)cc1C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H14ClFN4O4/c1-20-13-12(14(24)21(2)16(20)25)22(15(17)19-13)7-10(23)9-6-8(18)4-5-11(9)26-3/h4-6H,7H2,1-3H3
InChIKeyGPIXHBQHGFCXKW-UHFFFAOYSA-N
MW380.76 g/mol
LogP1.12
Rot. Bonds4

About 8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 24617825) has the molecular formula C16H14ClFN4O4 and a molecular weight of 380.76 g/mol. Its IUPAC name is 8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID24617825
Molecular FormulaC16H14ClFN4O4
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(F)cc1C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H14ClFN4O4/c1-20-13-12(14(24)21(2)16(20)25)22(15(17)19-13)7-10(23)9-6-8(18)4-5-11(9)26-3/h4-6H,7H2,1-3H3
InChIKeyGPIXHBQHGFCXKW-UHFFFAOYSA-N
XLogP1.12
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 8018124
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 46828803
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8018077
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 650639
N-(2-acetylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8017989
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 30301241
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 8870981

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 24617825) is 8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(F)cc1C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is GPIXHBQHGFCXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O4/c1-20-13-12(14(24)21(2)16(20)25)22(15(17)19-13)7-10(23)9-6-8(18)4-5-11(9)26-3/h4-6H,7H2,1-3H3.
What are the key properties of 8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 380.76 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 24617825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).