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

C11H13F3N4O2S — CID 103864946

IUPAC2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN(CCO)CC(F)(F)F)sc2n1
InChIInChI=1S/C11H13F3N4O2S/c1-7-4-9(20)18-10(15-7)21-8(16-18)5-17(2-3-19)6-11(12,13)14/h4,19H,2-3,5-6H2,1H3
InChIKeyXQSUIRXVBWNGIL-UHFFFAOYSA-N
MW322.31 g/mol
LogP0.82
Rot. Bonds5

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

2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 103864946) has the molecular formula C11H13F3N4O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID103864946
Molecular FormulaC11H13F3N4O2S
Molecular Weight322.31 g/mol
Exact Mass322.07
IUPAC Name2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN(CCO)CC(F)(F)F)sc2n1
InChIInChI=1S/C11H13F3N4O2S/c1-7-4-9(20)18-10(15-7)21-8(16-18)5-17(2-3-19)6-11(12,13)14/h4,19H,2-3,5-6H2,1H3
InChIKeyXQSUIRXVBWNGIL-UHFFFAOYSA-N
XLogP0.82
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 103864946) is 2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN(CCO)CC(F)(F)F)sc2n1.
What is the InChIKey of 2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XQSUIRXVBWNGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2S/c1-7-4-9(20)18-10(15-7)21-8(16-18)5-17(2-3-19)6-11(12,13)14/h4,19H,2-3,5-6H2,1H3.
What are the key properties of 2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 322.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 103864946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).