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

C11H10F3N3OS — CID 136741373

IUPAC2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(NCCc2cccs2)[nH]1
InChIInChI=1S/C11H10F3N3OS/c12-11(13,14)8-6-9(18)17-10(16-8)15-4-3-7-2-1-5-19-7/h1-2,5-6H,3-4H2,(H2,15,16,17,18)
InChIKeyXTWMRFSAODKNLL-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.50
Rot. Bonds4

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

2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741373) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741373
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(NCCc2cccs2)[nH]1
InChIInChI=1S/C11H10F3N3OS/c12-11(13,14)8-6-9(18)17-10(16-8)15-4-3-7-2-1-5-19-7/h1-2,5-6H,3-4H2,(H2,15,16,17,18)
InChIKeyXTWMRFSAODKNLL-UHFFFAOYSA-N
XLogP2.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741373) is 2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(NCCc2cccs2)[nH]1.
What is the InChIKey of 2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is XTWMRFSAODKNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c12-11(13,14)8-6-9(18)17-10(16-8)15-4-3-7-2-1-5-19-7/h1-2,5-6H,3-4H2,(H2,15,16,17,18).
What are the key properties of 2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 289.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-thiophen-2-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).