7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C10H11F3N4O2S — CID 107485773

IUPAC7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN(CCO)CC(F)(F)F)nc2scnn12
InChIInChI=1S/C10H11F3N4O2S/c11-10(12,13)5-16(1-2-18)4-7-3-8(19)17-9(15-7)20-6-14-17/h3,6,18H,1-2,4-5H2
InChIKeyXTUYQMMUYZUDKT-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.51
Rot. Bonds5

About 7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 107485773) has the molecular formula C10H11F3N4O2S and a molecular weight of 308.29 g/mol. Its IUPAC name is 7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID107485773
Molecular FormulaC10H11F3N4O2S
Molecular Weight308.29 g/mol
Exact Mass308.06
IUPAC Name7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN(CCO)CC(F)(F)F)nc2scnn12
InChIInChI=1S/C10H11F3N4O2S/c11-10(12,13)5-16(1-2-18)4-7-3-8(19)17-9(15-7)20-6-14-17/h3,6,18H,1-2,4-5H2
InChIKeyXTUYQMMUYZUDKT-UHFFFAOYSA-N
XLogP0.51
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 107485475
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CID 107485613
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CID 45805816
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CID 60683818
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Frequently Asked Questions

What is the IUPAC name of 7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 107485773) is 7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CN(CCO)CC(F)(F)F)nc2scnn12.
What is the InChIKey of 7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XTUYQMMUYZUDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2S/c11-10(12,13)5-16(1-2-18)4-7-3-8(19)17-9(15-7)20-6-14-17/h3,6,18H,1-2,4-5H2.
What are the key properties of 7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 308.29 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 107485773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).