7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H20N4O2S — CID 92707154

IUPAC7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3C[C@H](C)O[C@@H](C)C3)nc2s1
InChIInChI=1S/C14H20N4O2S/c1-4-12-16-18-13(19)5-11(15-14(18)21-12)8-17-6-9(2)20-10(3)7-17/h5,9-10H,4,6-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyPBTMTIGWLBWWSG-UWVGGRQHSA-N
MW308.41 g/mol
LogP1.32
Rot. Bonds3

About 7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 92707154) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID92707154
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3C[C@H](C)O[C@@H](C)C3)nc2s1
InChIInChI=1S/C14H20N4O2S/c1-4-12-16-18-13(19)5-11(15-14(18)21-12)8-17-6-9(2)20-10(3)7-17/h5,9-10H,4,6-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyPBTMTIGWLBWWSG-UWVGGRQHSA-N
XLogP1.32
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-7-[(3-hydroxyazetidin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 63281999
1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde
CID 62655022
7-[(3-aminopiperidin-1-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 61295957
7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47011003
7-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 92846194
7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride
CID 154907433
2-ethyl-7-[[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 72911655
7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 56899005
7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 172661300
7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 124754943
7-[[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;acetic acid
CID 154922358
7-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 102935481

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 92707154) is 7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN3C[C@H](C)O[C@@H](C)C3)nc2s1.
What is the InChIKey of 7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PBTMTIGWLBWWSG-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-4-12-16-18-13(19)5-11(15-14(18)21-12)8-17-6-9(2)20-10(3)7-17/h5,9-10H,4,6-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of 7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 308.41 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 92707154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).