7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione

C11H14F3N5O2 — CID 82465845

IUPAC7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione
SMILESCCn1c(=O)n(C)c(=O)c2c1nc(C(F)(F)F)n2CCN
InChIInChI=1S/C11H14F3N5O2/c1-3-18-7-6(8(20)17(2)10(18)21)19(5-4-15)9(16-7)11(12,13)14/h3-5,15H2,1-2H3
InChIKeySFHRONHPZXHKHB-UHFFFAOYSA-N
MW305.26 g/mol
LogP-0.11
Rot. Bonds3

About 7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione

7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione (PubChem CID 82465845) has the molecular formula C11H14F3N5O2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione
PubChem CID82465845
Molecular FormulaC11H14F3N5O2
Molecular Weight305.26 g/mol
Exact Mass305.11
IUPAC Name7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione
SMILESCCn1c(=O)n(C)c(=O)c2c1nc(C(F)(F)F)n2CCN
InChIInChI=1S/C11H14F3N5O2/c1-3-18-7-6(8(20)17(2)10(18)21)19(5-4-15)9(16-7)11(12,13)14/h3-5,15H2,1-2H3
InChIKeySFHRONHPZXHKHB-UHFFFAOYSA-N
XLogP-0.11
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione
CID 20562612
7-(2-aminoethyl)-3-ethyl-1-methyl-8-(2-methylpropyl)purine-2,6-dione
CID 82465846
7-(2-aminoethyl)-3-ethyl-8-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465860
1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione
CID 86292478
7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
CID 82465806
7-(2-aminoethyl)-8-ethyl-1-methyl-3-propylpurine-2,6-dione
CID 82465873
7-(2-aminoethyl)-1,3,8-triethylpurine-2,6-dione
CID 82466049
3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546
1-(2-aminoethyl)-3,7-diethyl-8-propylpurine-2,6-dione
CID 82466550
7-(2-aminoethyl)-3-butyl-8-ethyl-1-methylpurine-2,6-dione
CID 82465901
7-(2-aminoethyl)-1,3-dimethyl-8-propylpurine-2,6-dione
CID 51058603
7-ethyl-1-methyl-8-(methylamino)-3-propylpurine-2,6-dione
CID 82464656

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione?
The IUPAC name of 7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione (CID 82465845) is 7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione.
What is the SMILES notation for 7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione?
The canonical SMILES for 7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione is CCn1c(=O)n(C)c(=O)c2c1nc(C(F)(F)F)n2CCN.
What is the InChIKey of 7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione?
The InChIKey is SFHRONHPZXHKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O2/c1-3-18-7-6(8(20)17(2)10(18)21)19(5-4-15)9(16-7)11(12,13)14/h3-5,15H2,1-2H3.
What are the key properties of 7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione?
7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione has a molecular weight of 305.26 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione is sourced from PubChem (CID 82465845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).