2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide

C18H18F3N5O4 — CID 34500300

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCc2ccc(OCC(F)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C18H18F3N5O4/c1-24-15-14(16(28)25(2)17(24)29)26(10-23-15)8-13(27)22-7-11-3-5-12(6-4-11)30-9-18(19,20)21/h3-6,10H,7-9H2,1-2H3,(H,22,27)
InChIKeyMOMAONUIFGVEOR-UHFFFAOYSA-N
MW425.37 g/mol
LogP0.69
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (PubChem CID 34500300) has the molecular formula C18H18F3N5O4 and a molecular weight of 425.37 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
PubChem CID34500300
Molecular FormulaC18H18F3N5O4
Molecular Weight425.37 g/mol
Exact Mass425.13
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCc2ccc(OCC(F)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C18H18F3N5O4/c1-24-15-14(16(28)25(2)17(24)29)26(10-23-15)8-13(27)22-7-11-3-5-12(6-4-11)30-9-18(19,20)21/h3-6,10H,7-9H2,1-2H3,(H,22,27)
InChIKeyMOMAONUIFGVEOR-UHFFFAOYSA-N
XLogP0.69
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide 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-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18775835
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 3145052
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 6494603
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-(pyridin-2-ylmethyl)acetamide
CID 742942
2-(ethylamino)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60718885
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140
2-(methylamino)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119701626
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 24647639
2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55257440
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-propan-2-ylacetamide
CID 694655

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (CID 34500300) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)NCc2ccc(OCC(F)(F)F)cc2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The InChIKey is MOMAONUIFGVEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O4/c1-24-15-14(16(28)25(2)17(24)29)26(10-23-15)8-13(27)22-7-11-3-5-12(6-4-11)30-9-18(19,20)21/h3-6,10H,7-9H2,1-2H3,(H,22,27).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide has a molecular weight of 425.37 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 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)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 34500300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).