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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(propylaminomethyl)pyrido[1,2-a]pyrimidin-4-one
CID 60671768
2-[(2-phenylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671040
2-[(2,2-dimethylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 55104756
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]ethylurea
CID 83121210
2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 62670048
2-[(2-pyrrolidin-1-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60673235
2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 106104512
2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47010953
2-[[(1-methylpyrazol-3-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 82881777
2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 168723362
N-tert-butyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]acetamide
CID 78915598
2-[[3-(2-methoxyethoxy)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 103605665

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).