3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H15BrF4N2O3 — CID 21265617

IUPAC3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(OC(C)C)c(Br)cc2F)c1=O
InChIInChI=1S/C16H15BrF4N2O3/c1-7(2)26-12-6-11(10(18)5-9(12)17)23-14(24)8(3)13(16(19,20)21)22(4)15(23)25/h5-7H,1-4H3
InChIKeyYGIRBHNMXLTDDQ-UHFFFAOYSA-N
MW439.20 g/mol
LogP3.55
Rot. Bonds3

About 3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 21265617) has the molecular formula C16H15BrF4N2O3 and a molecular weight of 439.20 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID21265617
Molecular FormulaC16H15BrF4N2O3
Molecular Weight439.20 g/mol
Exact Mass438.02
IUPAC Name3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(OC(C)C)c(Br)cc2F)c1=O
InChIInChI=1S/C16H15BrF4N2O3/c1-7(2)26-12-6-11(10(18)5-9(12)17)23-14(24)8(3)13(16(19,20)21)22(4)15(23)25/h5-7H,1-4H3
InChIKeyYGIRBHNMXLTDDQ-UHFFFAOYSA-N
XLogP3.55
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.20
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 21265617) is 3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(OC(C)C)c(Br)cc2F)c1=O.
What is the InChIKey of 3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is YGIRBHNMXLTDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF4N2O3/c1-7(2)26-12-6-11(10(18)5-9(12)17)23-14(24)8(3)13(16(19,20)21)22(4)15(23)25/h5-7H,1-4H3.
What are the key properties of 3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 439.20 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 21265617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).