2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate

C17H17ClN4O5 — CID 3041624

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
SMILESCn1c(=O)c2c(ncn2CCOC(=O)COc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C17H17ClN4O5/c1-20-15-14(16(24)21(2)17(20)25)22(10-19-15)7-8-26-13(23)9-27-12-5-3-11(18)4-6-12/h3-6,10H,7-9H2,1-2H3
InChIKeyBGOGEMRVZPZNIH-UHFFFAOYSA-N
MW392.80 g/mol
LogP0.71
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate (PubChem CID 3041624) has the molecular formula C17H17ClN4O5 and a molecular weight of 392.80 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
PubChem CID3041624
Molecular FormulaC17H17ClN4O5
Molecular Weight392.80 g/mol
Exact Mass392.09
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
SMILESCn1c(=O)c2c(ncn2CCOC(=O)COc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C17H17ClN4O5/c1-20-15-14(16(24)21(2)17(20)25)22(10-19-15)7-8-26-13(23)9-27-12-5-3-11(18)4-6-12/h3-6,10H,7-9H2,1-2H3
InChIKeyBGOGEMRVZPZNIH-UHFFFAOYSA-N
XLogP0.71
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate
CID 4879045
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829349
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate
CID 95631875
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate
CID 33297738
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-benzoyl-1-methylpyrrol-2-yl)acetate
CID 20980677
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 32875592
8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
CID 53375712

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate (CID 3041624) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate is Cn1c(=O)c2c(ncn2CCOC(=O)COc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate?
The InChIKey is BGOGEMRVZPZNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O5/c1-20-15-14(16(24)21(2)17(20)25)22(10-19-15)7-8-26-13(23)9-27-12-5-3-11(18)4-6-12/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate has a molecular weight of 392.80 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 3041624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).