3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C19H13BrF4N2O4 — CID 18759297

IUPAC3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOc1cccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Br)c1
InChIInChI=1S/C19H13BrF4N2O4/c1-25-16(19(22,23)24)9-17(27)26(18(25)28)14-8-15(12(20)7-13(14)21)30-11-5-3-4-10(6-11)29-2/h3-9H,1-2H3
InChIKeyKGDARJHAQAHOOV-UHFFFAOYSA-N
MW489.22 g/mol
LogP4.26
Rot. Bonds4

About 3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18759297) has the molecular formula C19H13BrF4N2O4 and a molecular weight of 489.22 g/mol. Its IUPAC name is 3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18759297
Molecular FormulaC19H13BrF4N2O4
Molecular Weight489.22 g/mol
Exact Mass488.00
IUPAC Name3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOc1cccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Br)c1
InChIInChI=1S/C19H13BrF4N2O4/c1-25-16(19(22,23)24)9-17(27)26(18(25)28)14-8-15(12(20)7-13(14)21)30-11-5-3-4-10(6-11)29-2/h3-9H,1-2H3
InChIKeyKGDARJHAQAHOOV-UHFFFAOYSA-N
XLogP4.26
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.22
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione 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 3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18759297) is 3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is COc1cccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Br)c1.
What is the InChIKey of 3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is KGDARJHAQAHOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF4N2O4/c1-25-16(19(22,23)24)9-17(27)26(18(25)28)14-8-15(12(20)7-13(14)21)30-11-5-3-4-10(6-11)29-2/h3-9H,1-2H3.
What are the key properties of 3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 489.22 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-fluoro-5-(3-methoxyphenoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18759297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).