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

C17H10F4N4O3 — CID 102121373

IUPAC1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)cc21
InChIInChI=1S/C17H10F4N4O3/c1-2-5-23-11-7-12(10(18)6-9(11)3-4-14(23)26)24-15(27)8-13(17(19,20)21)25(22)16(24)28/h1,3-4,6-8H,5,22H2
InChIKeyFISZOEIBOZXMHK-UHFFFAOYSA-N
MW394.28 g/mol
LogP0.82
Rot. Bonds2

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

1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 102121373) has the molecular formula C17H10F4N4O3 and a molecular weight of 394.28 g/mol. Its IUPAC name is 1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID102121373
Molecular FormulaC17H10F4N4O3
Molecular Weight394.28 g/mol
Exact Mass394.07
IUPAC Name1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)cc21
InChIInChI=1S/C17H10F4N4O3/c1-2-5-23-11-7-12(10(18)6-9(11)3-4-14(23)26)24-15(27)8-13(17(19,20)21)25(22)16(24)28/h1,3-4,6-8H,5,22H2
InChIKeyFISZOEIBOZXMHK-UHFFFAOYSA-N
XLogP0.82
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 102121373) is 1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is C#CCn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)cc21.
What is the InChIKey of 1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is FISZOEIBOZXMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N4O3/c1-2-5-23-11-7-12(10(18)6-9(11)3-4-14(23)26)24-15(27)8-13(17(19,20)21)25(22)16(24)28/h1,3-4,6-8H,5,22H2.
What are the key properties of 1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 394.28 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 102121373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).