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

C20H13F4N3O3 — CID 23523822

IUPAC5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile
SMILESCc1ccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2C#N)cc1
InChIInChI=1S/C20H13F4N3O3/c1-11-3-5-13(6-4-11)30-16-8-15(14(21)7-12(16)10-25)27-18(28)9-17(20(22,23)24)26(2)19(27)29/h3-9H,1-2H3
InChIKeyZCCPVMOOLQOTIY-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.67
Rot. Bonds3

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

5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile (PubChem CID 23523822) has the molecular formula C20H13F4N3O3 and a molecular weight of 419.33 g/mol. Its IUPAC name is 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile
PubChem CID23523822
Molecular FormulaC20H13F4N3O3
Molecular Weight419.33 g/mol
Exact Mass419.09
IUPAC Name5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile
SMILESCc1ccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2C#N)cc1
InChIInChI=1S/C20H13F4N3O3/c1-11-3-5-13(6-4-11)30-16-8-15(14(21)7-12(16)10-25)27-18(28)9-17(20(22,23)24)26(2)19(27)29/h3-9H,1-2H3
InChIKeyZCCPVMOOLQOTIY-UHFFFAOYSA-N
XLogP3.67
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile?
The IUPAC name of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile (CID 23523822) is 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile.
What is the SMILES notation for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile?
The canonical SMILES for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile is Cc1ccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2C#N)cc1.
What is the InChIKey of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile?
The InChIKey is ZCCPVMOOLQOTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O3/c1-11-3-5-13(6-4-11)30-16-8-15(14(21)7-12(16)10-25)27-18(28)9-17(20(22,23)24)26(2)19(27)29/h3-9H,1-2H3.
What are the key properties of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile?
5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(4-methylphenoxy)benzonitrile has a molecular weight of 419.33 g/mol, XLogP of 3.67, 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-(4-methylphenoxy)benzonitrile is sourced from PubChem (CID 23523822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).