5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one

C8H10F3N3O2S — CID 136842337

IUPAC5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESCOc1c(NCCSC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H10F3N3O2S/c1-16-5-6(13-4-14-7(5)15)12-2-3-17-8(9,10)11/h4H,2-3H2,1H3,(H2,12,13,14,15)
InChIKeyKODOENUMTUZEFM-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.44
Rot. Bonds5

About 5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one

5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136842337) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136842337
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESCOc1c(NCCSC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H10F3N3O2S/c1-16-5-6(13-4-14-7(5)15)12-2-3-17-8(9,10)11/h4H,2-3H2,1H3,(H2,12,13,14,15)
InChIKeyKODOENUMTUZEFM-UHFFFAOYSA-N
XLogP1.44
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
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 5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136842337) is 5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is COc1c(NCCSC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is KODOENUMTUZEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-16-5-6(13-4-14-7(5)15)12-2-3-17-8(9,10)11/h4H,2-3H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 269.25 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).