4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one

C9H5F3N2OS — CID 136802820

IUPAC4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccs2)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H5F3N2OS/c10-9(11,12)8-13-5(4-7(15)14-8)6-2-1-3-16-6/h1-4H,(H,13,14,15)
InChIKeyNOXUUAXUTRCSDC-UHFFFAOYSA-N
MW246.21 g/mol
LogP2.52
Rot. Bonds1

About 4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one

4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136802820) has the molecular formula C9H5F3N2OS and a molecular weight of 246.21 g/mol. Its IUPAC name is 4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136802820
Molecular FormulaC9H5F3N2OS
Molecular Weight246.21 g/mol
Exact Mass246.01
IUPAC Name4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccs2)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H5F3N2OS/c10-9(11,12)8-13-5(4-7(15)14-8)6-2-1-3-16-6/h1-4H,(H,13,14,15)
InChIKeyNOXUUAXUTRCSDC-UHFFFAOYSA-N
XLogP2.52
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136802820) is 4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(-c2cccs2)nc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is NOXUUAXUTRCSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2OS/c10-9(11,12)8-13-5(4-7(15)14-8)6-2-1-3-16-6/h1-4H,(H,13,14,15).
What are the key properties of 4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 246.21 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136802820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).