3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C15H13F3N2O3 — CID 20719083

IUPAC3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(C)cc1C
InChIInChI=1S/C15H13F3N2O3/c1-7-4-8(2)11(5-10(7)9(3)21)20-13(22)6-12(15(16,17)18)19-14(20)23/h4-6H,1-3H3,(H,19,23)
InChIKeySEBIOOPBQKJIEZ-UHFFFAOYSA-N
MW326.27 g/mol
LogP2.36
Rot. Bonds2

About 3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 20719083) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID20719083
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(C)cc1C
InChIInChI=1S/C15H13F3N2O3/c1-7-4-8(2)11(5-10(7)9(3)21)20-13(22)6-12(15(16,17)18)19-14(20)23/h4-6H,1-3H3,(H,19,23)
InChIKeySEBIOOPBQKJIEZ-UHFFFAOYSA-N
XLogP2.36
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 20719083) is 3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is CC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(C)cc1C.
What is the InChIKey of 3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is SEBIOOPBQKJIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-7-4-8(2)11(5-10(7)9(3)21)20-13(22)6-12(15(16,17)18)19-14(20)23/h4-6H,1-3H3,(H,19,23).
What are the key properties of 3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 326.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-2,4-dimethylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 20719083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).