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

C9H5F3N2OS — CID 135418945

IUPAC2-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(-c2cccs2)[nH]1
InChIInChI=1S/C9H5F3N2OS/c10-9(11,12)6-4-7(15)14-8(13-6)5-2-1-3-16-5/h1-4H,(H,13,14,15)
InChIKeyKUNMEZHIGMXGCW-UHFFFAOYSA-N
MW246.21 g/mol
LogP2.52
Rot. Bonds1

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

2-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135418945) has the molecular formula C9H5F3N2OS and a molecular weight of 246.21 g/mol. Its IUPAC name is 2-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135418945
Molecular FormulaC9H5F3N2OS
Molecular Weight246.21 g/mol
Exact Mass246.01
IUPAC Name2-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(-c2cccs2)[nH]1
InChIInChI=1S/C9H5F3N2OS/c10-9(11,12)6-4-7(15)14-8(13-6)5-2-1-3-16-5/h1-4H,(H,13,14,15)
InChIKeyKUNMEZHIGMXGCW-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 2-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135418945) is 2-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(-c2cccs2)[nH]1.
What is the InChIKey of 2-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is KUNMEZHIGMXGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2OS/c10-9(11,12)6-4-7(15)14-8(13-6)5-2-1-3-16-5/h1-4H,(H,13,14,15).
What are the key properties of 2-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-thiophen-2-yl-4-(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 2-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135418945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).