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

C12H15F2N3O2S — CID 107485160

IUPAC7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN(CCO)CC(F)F)cc(=O)n12
InChIInChI=1S/C12H15F2N3O2S/c1-8-7-20-12-15-9(4-11(19)17(8)12)5-16(2-3-18)6-10(13)14/h4,7,10,18H,2-3,5-6H2,1H3
InChIKeyKOBWHJHEIJFRDB-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.12
Rot. Bonds6

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

7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 107485160) has the molecular formula C12H15F2N3O2S and a molecular weight of 303.33 g/mol. Its IUPAC name is 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID107485160
Molecular FormulaC12H15F2N3O2S
Molecular Weight303.33 g/mol
Exact Mass303.09
IUPAC Name7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN(CCO)CC(F)F)cc(=O)n12
InChIInChI=1S/C12H15F2N3O2S/c1-8-7-20-12-15-9(4-11(19)17(8)12)5-16(2-3-18)6-10(13)14/h4,7,10,18H,2-3,5-6H2,1H3
InChIKeyKOBWHJHEIJFRDB-UHFFFAOYSA-N
XLogP1.12
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 107485160) is 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CN(CCO)CC(F)F)cc(=O)n12.
What is the InChIKey of 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KOBWHJHEIJFRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2S/c1-8-7-20-12-15-9(4-11(19)17(8)12)5-16(2-3-18)6-10(13)14/h4,7,10,18H,2-3,5-6H2,1H3.
What are the key properties of 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 303.33 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 107485160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).