5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C7H5F3N2O2 — CID 135850586

IUPAC5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(=O)c1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C7H5F3N2O2/c1-3(13)4-5(7(8,9)10)11-2-12-6(4)14/h2H,1H3,(H,11,12,14)
InChIKeyMSHMDCOBXAOBNG-UHFFFAOYSA-N
MW206.12 g/mol
LogP0.99
Rot. Bonds1

About 5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135850586) has the molecular formula C7H5F3N2O2 and a molecular weight of 206.12 g/mol. Its IUPAC name is 5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135850586
Molecular FormulaC7H5F3N2O2
Molecular Weight206.12 g/mol
Exact Mass206.03
IUPAC Name5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(=O)c1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C7H5F3N2O2/c1-3(13)4-5(7(8,9)10)11-2-12-6(4)14/h2H,1H3,(H,11,12,14)
InChIKeyMSHMDCOBXAOBNG-UHFFFAOYSA-N
XLogP0.99
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136758159
5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169485474
methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
CID 170501498
5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one
CID 136931250
5-chloro-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one
CID 135627623
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136785592
5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 171858584
5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 170820519
5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 151504081
5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 135997677
N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808518
1-[5-chloro-3-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone
CID 84679894

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135850586) is 5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC(=O)c1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is MSHMDCOBXAOBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O2/c1-3(13)4-5(7(8,9)10)11-2-12-6(4)14/h2H,1H3,(H,11,12,14).
What are the key properties of 5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 206.12 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135850586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).