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

C14H19F3N4OS — CID 155283080

IUPAC3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CC(C)(C)C2=O)n1
InChIInChI=1S/C14H19F3N4OS/c1-13(2)8-21(11(13)22)6-4-5-18-10-9(14(15,16)17)7-19-12(20-10)23-3/h7H,4-6,8H2,1-3H3,(H,18,19,20)
InChIKeyXZXJINWIPAUWGQ-UHFFFAOYSA-N
MW348.39 g/mol
LogP2.89
Rot. Bonds6

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

3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one (PubChem CID 155283080) has the molecular formula C14H19F3N4OS and a molecular weight of 348.39 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one
PubChem CID155283080
Molecular FormulaC14H19F3N4OS
Molecular Weight348.39 g/mol
Exact Mass348.12
IUPAC Name3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CC(C)(C)C2=O)n1
InChIInChI=1S/C14H19F3N4OS/c1-13(2)8-21(11(13)22)6-4-5-18-10-9(14(15,16)17)7-19-12(20-10)23-3/h7H,4-6,8H2,1-3H3,(H,18,19,20)
InChIKeyXZXJINWIPAUWGQ-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one?
The IUPAC name of 3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one (CID 155283080) is 3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one?
The canonical SMILES for 3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one is CSc1ncc(C(F)(F)F)c(NCCCN2CC(C)(C)C2=O)n1.
What is the InChIKey of 3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one?
The InChIKey is XZXJINWIPAUWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4OS/c1-13(2)8-21(11(13)22)6-4-5-18-10-9(14(15,16)17)7-19-12(20-10)23-3/h7H,4-6,8H2,1-3H3,(H,18,19,20).
What are the key properties of 3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one?
3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one has a molecular weight of 348.39 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one is sourced from PubChem (CID 155283080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).