6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C16H23F3N4O2S — CID 155282966

IUPAC6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCOCC(C)(C)C2=O)n1
InChIInChI=1S/C16H23F3N4O2S/c1-15(2)10-25-8-7-23(13(15)24)6-4-5-20-12-11(16(17,18)19)9-21-14(22-12)26-3/h9H,4-8,10H2,1-3H3,(H,20,21,22)
InChIKeyCFXHHCZMSVTPDZ-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.90
Rot. Bonds6

About 6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155282966) has the molecular formula C16H23F3N4O2S and a molecular weight of 392.45 g/mol. Its IUPAC name is 6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID155282966
Molecular FormulaC16H23F3N4O2S
Molecular Weight392.45 g/mol
Exact Mass392.15
IUPAC Name6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCOCC(C)(C)C2=O)n1
InChIInChI=1S/C16H23F3N4O2S/c1-15(2)10-25-8-7-23(13(15)24)6-4-5-20-12-11(16(17,18)19)9-21-14(22-12)26-3/h9H,4-8,10H2,1-3H3,(H,20,21,22)
InChIKeyCFXHHCZMSVTPDZ-UHFFFAOYSA-N
XLogP2.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155282966) is 6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CSc1ncc(C(F)(F)F)c(NCCCN2CCOCC(C)(C)C2=O)n1.
What is the InChIKey of 6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is CFXHHCZMSVTPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2S/c1-15(2)10-25-8-7-23(13(15)24)6-4-5-20-12-11(16(17,18)19)9-21-14(22-12)26-3/h9H,4-8,10H2,1-3H3,(H,20,21,22).
What are the key properties of 6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 392.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155282966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).