6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione

C17H9F6N3O4 — CID 162560563

IUPAC6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione
SMILESC#CCN1c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2OC(F)(F)C2OC21
InChIInChI=1S/C17H9F6N3O4/c1-2-3-25-9-5-8(26-12(27)6-11(16(19,20)21)24-15(26)28)7(18)4-10(9)30-17(22,23)13-14(25)29-13/h1,4-6,13-14H,3H2,(H,24,28)
InChIKeyWRZYSXBKMFYFBJ-UHFFFAOYSA-N
MW433.26 g/mol
LogP1.83
Rot. Bonds2

About 6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione

6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione (PubChem CID 162560563) has the molecular formula C17H9F6N3O4 and a molecular weight of 433.26 g/mol. Its IUPAC name is 6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione
PubChem CID162560563
Molecular FormulaC17H9F6N3O4
Molecular Weight433.26 g/mol
Exact Mass433.05
IUPAC Name6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione
SMILESC#CCN1c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2OC(F)(F)C2OC21
InChIInChI=1S/C17H9F6N3O4/c1-2-3-25-9-5-8(26-12(27)6-11(16(19,20)21)24-15(26)28)7(18)4-10(9)30-17(22,23)13-14(25)29-13/h1,4-6,13-14H,3H2,(H,24,28)
InChIKeyWRZYSXBKMFYFBJ-UHFFFAOYSA-N
XLogP1.83
TPSA79.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione (CID 162560563) is 6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione is C#CCN1c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2OC(F)(F)C2OC21.
What is the InChIKey of 6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is WRZYSXBKMFYFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6N3O4/c1-2-3-25-9-5-8(26-12(27)6-11(16(19,20)21)24-15(26)28)7(18)4-10(9)30-17(22,23)13-14(25)29-13/h1,4-6,13-14H,3H2,(H,24,28).
What are the key properties of 6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione?
6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 433.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-3-(6,6,10-trifluoro-2-prop-2-ynyl-4,7-dioxa-2-azatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-11-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 162560563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).