1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone

C10H12F3N3OS — CID 137337961

IUPAC1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCCSC(F)(F)F)nc1C
InChIInChI=1S/C10H12F3N3OS/c1-6-8(7(2)17)5-15-9(16-6)14-3-4-18-10(11,12)13/h5H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyVAVYJVJCDUSIQV-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.65
Rot. Bonds5

About 1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone

1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone (PubChem CID 137337961) has the molecular formula C10H12F3N3OS and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone
PubChem CID137337961
Molecular FormulaC10H12F3N3OS
Molecular Weight279.29 g/mol
Exact Mass279.07
IUPAC Name1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCCSC(F)(F)F)nc1C
InChIInChI=1S/C10H12F3N3OS/c1-6-8(7(2)17)5-15-9(16-6)14-3-4-18-10(11,12)13/h5H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyVAVYJVJCDUSIQV-UHFFFAOYSA-N
XLogP2.65
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.65
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-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone (CID 137337961) is 1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(NCCSC(F)(F)F)nc1C.
What is the InChIKey of 1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone?
The InChIKey is VAVYJVJCDUSIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3OS/c1-6-8(7(2)17)5-15-9(16-6)14-3-4-18-10(11,12)13/h5H,3-4H2,1-2H3,(H,14,15,16).
What are the key properties of 1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone?
1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone has a molecular weight of 279.29 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 137337961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).