3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C13H9BrF4N2O2 — CID 21265544

IUPAC3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2ccc(Br)cc2F)c1=O
InChIInChI=1S/C13H9BrF4N2O2/c1-6-10(13(16,17)18)19(2)12(22)20(11(6)21)9-4-3-7(14)5-8(9)15/h3-5H,1-2H3
InChIKeyAFBUOHJNTCHXKC-UHFFFAOYSA-N
MW381.12 g/mol
LogP2.77
Rot. Bonds1

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

3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 21265544) has the molecular formula C13H9BrF4N2O2 and a molecular weight of 381.12 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID21265544
Molecular FormulaC13H9BrF4N2O2
Molecular Weight381.12 g/mol
Exact Mass379.98
IUPAC Name3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2ccc(Br)cc2F)c1=O
InChIInChI=1S/C13H9BrF4N2O2/c1-6-10(13(16,17)18)19(2)12(22)20(11(6)21)9-4-3-7(14)5-8(9)15/h3-5H,1-2H3
InChIKeyAFBUOHJNTCHXKC-UHFFFAOYSA-N
XLogP2.77
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.12
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 21265544) is 3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cc1c(C(F)(F)F)n(C)c(=O)n(-c2ccc(Br)cc2F)c1=O.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is AFBUOHJNTCHXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF4N2O2/c1-6-10(13(16,17)18)19(2)12(22)20(11(6)21)9-4-3-7(14)5-8(9)15/h3-5H,1-2H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 381.12 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 21265544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).