2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C13H16F3N3O2S — CID 135561649

IUPAC2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC1CCN(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C13H16F3N3O2S/c1-8-2-4-19(5-3-8)11(21)7-22-12-17-9(13(14,15)16)6-10(20)18-12/h6,8H,2-5,7H2,1H3,(H,17,18,20)
InChIKeyRTHDNTKRLSZSPT-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.14
Rot. Bonds3

About 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135561649) has the molecular formula C13H16F3N3O2S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135561649
Molecular FormulaC13H16F3N3O2S
Molecular Weight335.35 g/mol
Exact Mass335.09
IUPAC Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC1CCN(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C13H16F3N3O2S/c1-8-2-4-19(5-3-8)11(21)7-22-12-17-9(13(14,15)16)6-10(20)18-12/h6,8H,2-5,7H2,1H3,(H,17,18,20)
InChIKeyRTHDNTKRLSZSPT-UHFFFAOYSA-N
XLogP2.14
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135561649) is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC1CCN(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is RTHDNTKRLSZSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2S/c1-8-2-4-19(5-3-8)11(21)7-22-12-17-9(13(14,15)16)6-10(20)18-12/h6,8H,2-5,7H2,1H3,(H,17,18,20).
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 335.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).