5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile

C16H9F4N3O3 — CID 15346482

IUPAC5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C16H9F4N3O3/c1-3-4-26-12-6-11(10(17)5-9(12)8-21)23-14(24)7-13(16(18,19)20)22(2)15(23)25/h1,5-7H,4H2,2H3
InChIKeyDBJFKSALFDUVOR-UHFFFAOYSA-N
MW367.26 g/mol
LogP1.58
Rot. Bonds3

About 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile

5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile (PubChem CID 15346482) has the molecular formula C16H9F4N3O3 and a molecular weight of 367.26 g/mol. Its IUPAC name is 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile
PubChem CID15346482
Molecular FormulaC16H9F4N3O3
Molecular Weight367.26 g/mol
Exact Mass367.06
IUPAC Name5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C16H9F4N3O3/c1-3-4-26-12-6-11(10(17)5-9(12)8-21)23-14(24)7-13(16(18,19)20)22(2)15(23)25/h1,5-7H,4H2,2H3
InChIKeyDBJFKSALFDUVOR-UHFFFAOYSA-N
XLogP1.58
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile?
The IUPAC name of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile (CID 15346482) is 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile.
What is the SMILES notation for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile?
The canonical SMILES for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile is C#CCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile?
The InChIKey is DBJFKSALFDUVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4N3O3/c1-3-4-26-12-6-11(10(17)5-9(12)8-21)23-14(24)7-13(16(18,19)20)22(2)15(23)25/h1,5-7H,4H2,2H3.
What are the key properties of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile?
5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile has a molecular weight of 367.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile is sourced from PubChem (CID 15346482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).