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

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Related Compounds

7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione
CID 17395771
7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione
CID 24583462
7-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 4220528
1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione
CID 706205
[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium
CID 58312063
7-[(2R)-3-(3-chloroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 1084991
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110175132
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)-N-(2,2-diphenylpropyl)acetamide;methane
CID 161164511
N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 68792099
1,3-dimethyl-7-[2-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethyl]purine-2,6-dione
CID 167957435

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).