1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione

C16H16F3N5O2 — CID 24562265

IUPAC1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCNc2cccc(C(F)(F)F)c2)n(C)c1=O
InChIInChI=1S/C16H16F3N5O2/c1-22-13-12(14(25)23(2)15(22)26)24(9-21-13)7-6-20-11-5-3-4-10(8-11)16(17,18)19/h3-5,8-9,20H,6-7H2,1-2H3
InChIKeyVWSWARKEZXZODT-UHFFFAOYSA-N
MW367.33 g/mol
LogP1.56
Rot. Bonds4

About 1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione (PubChem CID 24562265) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione
PubChem CID24562265
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCNc2cccc(C(F)(F)F)c2)n(C)c1=O
InChIInChI=1S/C16H16F3N5O2/c1-22-13-12(14(25)23(2)15(22)26)24(9-21-13)7-6-20-11-5-3-4-10(8-11)16(17,18)19/h3-5,8-9,20H,6-7H2,1-2H3
InChIKeyVWSWARKEZXZODT-UHFFFAOYSA-N
XLogP1.56
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione (CID 24562265) is 1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CCNc2cccc(C(F)(F)F)c2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione?
The InChIKey is VWSWARKEZXZODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c1-22-13-12(14(25)23(2)15(22)26)24(9-21-13)7-6-20-11-5-3-4-10(8-11)16(17,18)19/h3-5,8-9,20H,6-7H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione has a molecular weight of 367.33 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione is sourced from PubChem (CID 24562265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).