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

C17H16Cl2N4O4 — CID 4879045

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate
SMILESCn1c(=O)c2c(ncn2CCOC(=O)Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIInChI=1S/C17H16Cl2N4O4/c1-21-15-14(16(25)22(2)17(21)26)23(9-20-15)6-7-27-13(24)8-10-11(18)4-3-5-12(10)19/h3-5,9H,6-8H2,1-2H3
InChIKeyUNTNQICGSCVUFM-UHFFFAOYSA-N
MW411.25 g/mol
LogP1.53
Rot. Bonds5

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate (PubChem CID 4879045) has the molecular formula C17H16Cl2N4O4 and a molecular weight of 411.25 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate
PubChem CID4879045
Molecular FormulaC17H16Cl2N4O4
Molecular Weight411.25 g/mol
Exact Mass410.05
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate
SMILESCn1c(=O)c2c(ncn2CCOC(=O)Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIInChI=1S/C17H16Cl2N4O4/c1-21-15-14(16(25)22(2)17(21)26)23(9-20-15)6-7-27-13(24)8-10-11(18)4-3-5-12(10)19/h3-5,9H,6-8H2,1-2H3
InChIKeyUNTNQICGSCVUFM-UHFFFAOYSA-N
XLogP1.53
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate
CID 33297738
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
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 (3S)-3-hydroxyhexanoate
CID 95631875
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate
CID 55356166
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424286
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate
CID 55385540
7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 4808156
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate
CID 31672906

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate (CID 4879045) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate is Cn1c(=O)c2c(ncn2CCOC(=O)Cc2c(Cl)cccc2Cl)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate?
The InChIKey is UNTNQICGSCVUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O4/c1-21-15-14(16(25)22(2)17(21)26)23(9-20-15)6-7-27-13(24)8-10-11(18)4-3-5-12(10)19/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate has a molecular weight of 411.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate is sourced from PubChem (CID 4879045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).