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

C15H21F3N4OS — CID 155280229

IUPAC1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=O)n1
InChIInChI=1S/C15H21F3N4OS/c1-24-14-20-10-11(15(16,17)18)13(21-14)19-7-5-9-22-8-4-2-3-6-12(22)23/h10H,2-9H2,1H3,(H,19,20,21)
InChIKeyBCTMCZOWLVJKNT-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.42
Rot. Bonds6

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

1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one (PubChem CID 155280229) has the molecular formula C15H21F3N4OS and a molecular weight of 362.42 g/mol. Its IUPAC name is 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
PubChem CID155280229
Molecular FormulaC15H21F3N4OS
Molecular Weight362.42 g/mol
Exact Mass362.14
IUPAC Name1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=O)n1
InChIInChI=1S/C15H21F3N4OS/c1-24-14-20-10-11(15(16,17)18)13(21-14)19-7-5-9-22-8-4-2-3-6-12(22)23/h10H,2-9H2,1H3,(H,19,20,21)
InChIKeyBCTMCZOWLVJKNT-UHFFFAOYSA-N
XLogP3.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.42
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 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?
The IUPAC name of 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one (CID 155280229) is 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one.
What is the SMILES notation for 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?
The canonical SMILES for 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one is CSc1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?
The InChIKey is BCTMCZOWLVJKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4OS/c1-24-14-20-10-11(15(16,17)18)13(21-14)19-7-5-9-22-8-4-2-3-6-12(22)23/h10H,2-9H2,1H3,(H,19,20,21).
What are the key properties of 1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?
1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one has a molecular weight of 362.42 g/mol, XLogP of 3.42, 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]azepan-2-one is sourced from PubChem (CID 155280229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).