2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C12H12ClF3N6O4 — CID 26761255

IUPAC2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)NC(=O)NCC(F)(F)F)n(C)c1=O
InChIInChI=1S/C12H12ClF3N6O4/c1-20-7-6(8(24)21(2)11(20)26)22(9(13)19-7)3-5(23)18-10(25)17-4-12(14,15)16/h3-4H2,1-2H3,(H2,17,18,23,25)
InChIKeyKCXHBCRLKHYGNH-UHFFFAOYSA-N
MW396.71 g/mol
LogP-0.52
Rot. Bonds3

About 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 26761255) has the molecular formula C12H12ClF3N6O4 and a molecular weight of 396.71 g/mol. Its IUPAC name is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID26761255
Molecular FormulaC12H12ClF3N6O4
Molecular Weight396.71 g/mol
Exact Mass396.06
IUPAC Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)NC(=O)NCC(F)(F)F)n(C)c1=O
InChIInChI=1S/C12H12ClF3N6O4/c1-20-7-6(8(24)21(2)11(20)26)22(9(13)19-7)3-5(23)18-10(25)17-4-12(14,15)16/h3-4H2,1-2H3,(H2,17,18,23,25)
InChIKeyKCXHBCRLKHYGNH-UHFFFAOYSA-N
XLogP-0.52
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.71
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide with MolForge

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Related Compounds

N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2513556
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(cyclopentylcarbamoyl)acetamide
CID 8018000
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
CID 51139859
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-octan-2-yl]acetamide
CID 9201830
N-(2-acetylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8017989
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-[2-(2-methylphenyl)ethyl]acetamide
CID 9201795
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18775835
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 8870946
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8870939

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 26761255) is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is Cn1c(=O)c2c(nc(Cl)n2CC(=O)NC(=O)NCC(F)(F)F)n(C)c1=O.
What is the InChIKey of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is KCXHBCRLKHYGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N6O4/c1-20-7-6(8(24)21(2)11(20)26)22(9(13)19-7)3-5(23)18-10(25)17-4-12(14,15)16/h3-4H2,1-2H3,(H2,17,18,23,25).
What are the key properties of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 396.71 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 26761255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).