7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine

C14H22F3N5O2 — CID 20562611

IUPAC7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine
SMILESCCNCC.CCn1c(C(F)(F)F)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H11F3N4O2.C4H11N/c1-4-17-5-6(14-8(17)10(11,12)13)15(2)9(19)16(3)7(5)18;1-3-5-4-2/h4H2,1-3H3;5H,3-4H2,1-2H3
InChIKeyDVTHOCUMUIRYQR-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.09
Rot. Bonds3

About 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine

7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine (PubChem CID 20562611) has the molecular formula C14H22F3N5O2 and a molecular weight of 349.36 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine
PubChem CID20562611
Molecular FormulaC14H22F3N5O2
Molecular Weight349.36 g/mol
Exact Mass349.17
IUPAC Name7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine
SMILESCCNCC.CCn1c(C(F)(F)F)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H11F3N4O2.C4H11N/c1-4-17-5-6(14-8(17)10(11,12)13)15(2)9(19)16(3)7(5)18;1-3-5-4-2/h4H2,1-3H3;5H,3-4H2,1-2H3
InChIKeyDVTHOCUMUIRYQR-UHFFFAOYSA-N
XLogP1.09
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine?
The IUPAC name of 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine (CID 20562611) is 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine?
The canonical SMILES for 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine is CCNCC.CCn1c(C(F)(F)F)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine?
The InChIKey is DVTHOCUMUIRYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2.C4H11N/c1-4-17-5-6(14-8(17)10(11,12)13)15(2)9(19)16(3)7(5)18;1-3-5-4-2/h4H2,1-3H3;5H,3-4H2,1-2H3.
What are the key properties of 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine?
7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine has a molecular weight of 349.36 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione;N-ethylethanamine is sourced from PubChem (CID 20562611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).