1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

C14H19F3N4OS — CID 155280271

IUPAC1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C14H19F3N4OS/c1-23-13-19-9-10(14(15,16)17)12(20-13)18-6-4-8-21-7-3-2-5-11(21)22/h9H,2-8H2,1H3,(H,18,19,20)
InChIKeyZUTWYEXBJFJQIH-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.03
Rot. Bonds6

About 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 155280271) has the molecular formula C14H19F3N4OS and a molecular weight of 348.39 g/mol. Its IUPAC name is 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
PubChem CID155280271
Molecular FormulaC14H19F3N4OS
Molecular Weight348.39 g/mol
Exact Mass348.12
IUPAC Name1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C14H19F3N4OS/c1-23-13-19-9-10(14(15,16)17)12(20-13)18-6-4-8-21-7-3-2-5-11(21)22/h9H,2-8H2,1H3,(H,18,19,20)
InChIKeyZUTWYEXBJFJQIH-UHFFFAOYSA-N
XLogP3.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 44776761
N-(1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide
CID 77098316
(4-Aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 59625434
2-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494630
cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494633
trans-(1S,2S)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 91160768
N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]propanamide
CID 129132689
4-amino-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 142557253
1-[3-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155269792
1-[3-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155270535
3-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155280227
1-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155280229

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 155280271) is 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is CSc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The InChIKey is ZUTWYEXBJFJQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4OS/c1-23-13-19-9-10(14(15,16)17)12(20-13)18-6-4-8-21-7-3-2-5-11(21)22/h9H,2-8H2,1H3,(H,18,19,20).
What are the key properties of 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 348.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155280271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).