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

C15H21F3N4O2S — CID 155270535

IUPAC1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
SMILESCS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=O)n1
InChIInChI=1S/C15H21F3N4O2S/c1-25(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)
InChIKeyQNXVRXAEQYZENQ-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.44
Rot. Bonds6

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

1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one (PubChem CID 155270535) has the molecular formula C15H21F3N4O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
PubChem CID155270535
Molecular FormulaC15H21F3N4O2S
Molecular Weight378.42 g/mol
Exact Mass378.13
IUPAC Name1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
SMILESCS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=O)n1
InChIInChI=1S/C15H21F3N4O2S/c1-25(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)
InChIKeyQNXVRXAEQYZENQ-UHFFFAOYSA-N
XLogP2.44
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.44
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

2-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494438
cis-(1S,2R)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494439
trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 90716989
4-(3-((2-(Methylthio)-5-(trifluoromethyl)pyrimidin-4-yl)amino)propyl)-1,4-oxazepan-5-one
CID 155269670
4-(3-((2-(Methylsulfinyl)-5-(trifluoromethyl)pyrimidin-4-yl)amino)propyl)-1,4-oxazepan-5-one
CID 155269679
4-[3-[[2-Methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269726
1-[3-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155269792
1-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155280229
1-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155280271
1-[3-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 155280273
1-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 155280295
4-[3-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155280316

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?
The IUPAC name of 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one (CID 155270535) is 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one.
What is the SMILES notation for 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?
The canonical SMILES for 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one is CS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?
The InChIKey is QNXVRXAEQYZENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2S/c1-25(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-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?
1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one has a molecular weight of 378.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one is sourced from PubChem (CID 155270535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).