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

C12H16F2N4O2S — CID 107485285

IUPAC7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(CCO)CC(F)F)nc2s1
InChIInChI=1S/C12H16F2N4O2S/c1-2-10-16-18-11(20)5-8(15-12(18)21-10)6-17(3-4-19)7-9(13)14/h5,9,19H,2-4,6-7H2,1H3
InChIKeyYAQILJSAUHDRIA-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.77
Rot. Bonds7

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

7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 107485285) has the molecular formula C12H16F2N4O2S and a molecular weight of 318.35 g/mol. Its IUPAC name is 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID107485285
Molecular FormulaC12H16F2N4O2S
Molecular Weight318.35 g/mol
Exact Mass318.10
IUPAC Name7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(CCO)CC(F)F)nc2s1
InChIInChI=1S/C12H16F2N4O2S/c1-2-10-16-18-11(20)5-8(15-12(18)21-10)6-17(3-4-19)7-9(13)14/h5,9,19H,2-4,6-7H2,1H3
InChIKeyYAQILJSAUHDRIA-UHFFFAOYSA-N
XLogP0.77
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 107485285) is 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN(CCO)CC(F)F)nc2s1.
What is the InChIKey of 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is YAQILJSAUHDRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O2S/c1-2-10-16-18-11(20)5-8(15-12(18)21-10)6-17(3-4-19)7-9(13)14/h5,9,19H,2-4,6-7H2,1H3.
What are the key properties of 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 318.35 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 107485285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).