2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C12H12F3N3OS — CID 106429069

IUPAC2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCSC(F)(F)F)nc2ccccn12
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)20-6-4-16-8-9-7-11(19)18-5-2-1-3-10(18)17-9/h1-3,5,7,16H,4,6,8H2
InChIKeyTVDGMSSPZPFDEI-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.04
Rot. Bonds5

About 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 106429069) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID106429069
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCSC(F)(F)F)nc2ccccn12
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)20-6-4-16-8-9-7-11(19)18-5-2-1-3-10(18)17-9/h1-3,5,7,16H,4,6,8H2
InChIKeyTVDGMSSPZPFDEI-UHFFFAOYSA-N
XLogP2.04
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.04
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 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 106429069) is 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CNCCSC(F)(F)F)nc2ccccn12.
What is the InChIKey of 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is TVDGMSSPZPFDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c13-12(14,15)20-6-4-16-8-9-7-11(19)18-5-2-1-3-10(18)17-9/h1-3,5,7,16H,4,6,8H2.
What are the key properties of 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 303.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 106429069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).