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

C12H8BrF3N2O2 — CID 158849124

IUPAC5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c(=O)c1Br
InChIInChI=1S/C12H8BrF3N2O2/c1-6-9(13)10(19)18(11(20)17-6)8-4-2-3-7(5-8)12(14,15)16/h2-5H,1H3,(H,17,20)
InChIKeyUBIBHBVOGAMQAC-UHFFFAOYSA-N
MW349.11 g/mol
LogP2.62
Rot. Bonds1

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

5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione (PubChem CID 158849124) has the molecular formula C12H8BrF3N2O2 and a molecular weight of 349.11 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
PubChem CID158849124
Molecular FormulaC12H8BrF3N2O2
Molecular Weight349.11 g/mol
Exact Mass347.97
IUPAC Name5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c(=O)c1Br
InChIInChI=1S/C12H8BrF3N2O2/c1-6-9(13)10(19)18(11(20)17-6)8-4-2-3-7(5-8)12(14,15)16/h2-5H,1H3,(H,17,20)
InChIKeyUBIBHBVOGAMQAC-UHFFFAOYSA-N
XLogP2.62
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.11
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 80649586
7-chloro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one
CID 117206797
5-bromo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 143779393
4-hydroxy-5-(2-methylsulfanylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-one
CID 54282779
5-iodo-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 141151683
2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
CID 58636933
5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 59707171
1-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine-2,4-dione
CID 13282380
2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one
CID 137254721
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
CID 62410590
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300
4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123353

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione (CID 158849124) is 5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
The InChIKey is UBIBHBVOGAMQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O2/c1-6-9(13)10(19)18(11(20)17-6)8-4-2-3-7(5-8)12(14,15)16/h2-5H,1H3,(H,17,20).
What are the key properties of 5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione has a molecular weight of 349.11 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 158849124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).