3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C18H13F4N3O3 — CID 19025381

IUPAC3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=CCn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C18H13F4N3O3/c1-3-6-24-12-8-13(11(19)7-10(12)4-5-15(24)26)25-16(27)9-14(18(20,21)22)23(2)17(25)28/h3-5,7-9H,1,6H2,2H3
InChIKeyYIJRDWFKCYYENE-UHFFFAOYSA-N
MW395.31 g/mol
LogP2.19
Rot. Bonds3

About 3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 19025381) has the molecular formula C18H13F4N3O3 and a molecular weight of 395.31 g/mol. Its IUPAC name is 3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID19025381
Molecular FormulaC18H13F4N3O3
Molecular Weight395.31 g/mol
Exact Mass395.09
IUPAC Name3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=CCn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C18H13F4N3O3/c1-3-6-24-12-8-13(11(19)7-10(12)4-5-15(24)26)25-16(27)9-14(18(20,21)22)23(2)17(25)28/h3-5,7-9H,1,6H2,2H3
InChIKeyYIJRDWFKCYYENE-UHFFFAOYSA-N
XLogP2.19
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 19025381) is 3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C=CCn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of 3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is YIJRDWFKCYYENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O3/c1-3-6-24-12-8-13(11(19)7-10(12)4-5-15(24)26)25-16(27)9-14(18(20,21)22)23(2)17(25)28/h3-5,7-9H,1,6H2,2H3.
What are the key properties of 3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 395.31 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-oxo-1-prop-2-enylquinolin-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 19025381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).