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

C11H14F2N4O2S — CID 107485613

IUPAC2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN(CCO)CC(F)F)sc2n1
InChIInChI=1S/C11H14F2N4O2S/c1-7-4-10(19)17-11(14-7)20-9(15-17)6-16(2-3-18)5-8(12)13/h4,8,18H,2-3,5-6H2,1H3
InChIKeyKUNFZNIAPQXBSW-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.52
Rot. Bonds6

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

2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 107485613) has the molecular formula C11H14F2N4O2S and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID107485613
Molecular FormulaC11H14F2N4O2S
Molecular Weight304.32 g/mol
Exact Mass304.08
IUPAC Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN(CCO)CC(F)F)sc2n1
InChIInChI=1S/C11H14F2N4O2S/c1-7-4-10(19)17-11(14-7)20-9(15-17)6-16(2-3-18)5-8(12)13/h4,8,18H,2-3,5-6H2,1H3
InChIKeyKUNFZNIAPQXBSW-UHFFFAOYSA-N
XLogP0.52
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 107485613) is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN(CCO)CC(F)F)sc2n1.
What is the InChIKey of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KUNFZNIAPQXBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N4O2S/c1-7-4-10(19)17-11(14-7)20-9(15-17)6-16(2-3-18)5-8(12)13/h4,8,18H,2-3,5-6H2,1H3.
What are the key properties of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 304.32 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 107485613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).