2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H16F3N3O2S — CID 138756414

IUPAC2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(N1CCCCC1)S(=O)c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C12H16F3N3O2S/c1-8(18-5-3-2-4-6-18)21(20)11-16-9(12(13,14)15)7-10(19)17-11/h7-8H,2-6H2,1H3,(H,16,17,19)
InChIKeySDSFGYKNHKNGEN-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.73
Rot. Bonds3

About 2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 138756414) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID138756414
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(N1CCCCC1)S(=O)c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C12H16F3N3O2S/c1-8(18-5-3-2-4-6-18)21(20)11-16-9(12(13,14)15)7-10(19)17-11/h7-8H,2-6H2,1H3,(H,16,17,19)
InChIKeySDSFGYKNHKNGEN-UHFFFAOYSA-N
XLogP1.73
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 138756414) is 2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC(N1CCCCC1)S(=O)c1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is SDSFGYKNHKNGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-8(18-5-3-2-4-6-18)21(20)11-16-9(12(13,14)15)7-10(19)17-11/h7-8H,2-6H2,1H3,(H,16,17,19).
What are the key properties of 2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 323.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-piperidin-1-ylethylsulfinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 138756414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).