2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate

C15H10F3N3O4 — CID 1483603

IUPAC2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate
SMILESN#Cc1cn(CCOC(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C15H10F3N3O4/c16-15(17,18)11-3-1-2-9(6-11)13(23)25-5-4-21-8-10(7-19)12(22)20-14(21)24/h1-3,6,8H,4-5H2,(H,20,22,24)
InChIKeyLIRQVNQODGKWMK-UHFFFAOYSA-N
MW353.26 g/mol
LogP1.28
Rot. Bonds4

About 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate

2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate (PubChem CID 1483603) has the molecular formula C15H10F3N3O4 and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate
PubChem CID1483603
Molecular FormulaC15H10F3N3O4
Molecular Weight353.26 g/mol
Exact Mass353.06
IUPAC Name2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate
SMILESN#Cc1cn(CCOC(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C15H10F3N3O4/c16-15(17,18)11-3-1-2-9(6-11)13(23)25-5-4-21-8-10(7-19)12(22)20-14(21)24/h1-3,6,8H,4-5H2,(H,20,22,24)
InChIKeyLIRQVNQODGKWMK-UHFFFAOYSA-N
XLogP1.28
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate?
The IUPAC name of 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate (CID 1483603) is 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate is N#Cc1cn(CCOC(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate?
The InChIKey is LIRQVNQODGKWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O4/c16-15(17,18)11-3-1-2-9(6-11)13(23)25-5-4-21-8-10(7-19)12(22)20-14(21)24/h1-3,6,8H,4-5H2,(H,20,22,24).
What are the key properties of 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate?
2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate has a molecular weight of 353.26 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 1483603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).