2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide

C11H12F3N5O3 — CID 18775835

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCC(F)(F)F)n(C)c1=O
InChIInChI=1S/C11H12F3N5O3/c1-17-8-7(9(21)18(2)10(17)22)19(5-16-8)3-6(20)15-4-11(12,13)14/h5H,3-4H2,1-2H3,(H,15,20)
InChIKeyMHUOXNFQPRBJKT-UHFFFAOYSA-N
MW319.24 g/mol
LogP-0.89
Rot. Bonds3

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 18775835) has the molecular formula C11H12F3N5O3 and a molecular weight of 319.24 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID18775835
Molecular FormulaC11H12F3N5O3
Molecular Weight319.24 g/mol
Exact Mass319.09
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCC(F)(F)F)n(C)c1=O
InChIInChI=1S/C11H12F3N5O3/c1-17-8-7(9(21)18(2)10(17)22)19(5-16-8)3-6(20)15-4-11(12,13)14/h5H,3-4H2,1-2H3,(H,15,20)
InChIKeyMHUOXNFQPRBJKT-UHFFFAOYSA-N
XLogP-0.89
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;methane
CID 161164511
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 34500300
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
N-[2-(diethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844051
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3126535
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844053
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 742942
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152
methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate
CID 3771583
4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 18775835) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)NCC(F)(F)F)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is MHUOXNFQPRBJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O3/c1-17-8-7(9(21)18(2)10(17)22)19(5-16-8)3-6(20)15-4-11(12,13)14/h5H,3-4H2,1-2H3,(H,15,20).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 319.24 g/mol, XLogP of -0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 18775835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).