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

C16H23F3N4O3S — CID 155282915

IUPAC6,6-dimethyl-4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCOCC(C)(C)C2=O)n1
InChIInChI=1S/C16H23F3N4O3S/c1-15(2)10-26-8-7-23(13(15)24)6-4-5-20-12-11(16(17,18)19)9-21-14(22-12)27(3)25/h9H,4-8,10H2,1-3H3,(H,20,21,22)
InChIKeyAMIKYDBRWCPAQH-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.92
Rot. Bonds6

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

6,6-dimethyl-4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155282915) has the molecular formula C16H23F3N4O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is 6,6-dimethyl-4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name6,6-dimethyl-4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID155282915
Molecular FormulaC16H23F3N4O3S
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Name6,6-dimethyl-4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCOCC(C)(C)C2=O)n1
InChIInChI=1S/C16H23F3N4O3S/c1-15(2)10-26-8-7-23(13(15)24)6-4-5-20-12-11(16(17,18)19)9-21-14(22-12)27(3)25/h9H,4-8,10H2,1-3H3,(H,20,21,22)
InChIKeyAMIKYDBRWCPAQH-UHFFFAOYSA-N
XLogP1.92
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.92
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-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 6,6-dimethyl-4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155282915) is 6,6-dimethyl-4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 6,6-dimethyl-4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 6,6-dimethyl-4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CS(=O)c1ncc(C(F)(F)F)c(NCCCN2CCOCC(C)(C)C2=O)n1.
What is the InChIKey of 6,6-dimethyl-4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is AMIKYDBRWCPAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O3S/c1-15(2)10-26-8-7-23(13(15)24)6-4-5-20-12-11(16(17,18)19)9-21-14(22-12)27(3)25/h9H,4-8,10H2,1-3H3,(H,20,21,22).
What are the key properties of 6,6-dimethyl-4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
6,6-dimethyl-4-[3-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 408.45 g/mol, XLogP of 1.92, 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-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155282915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).