(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate

C18H19N3O4S — CID 9060795

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate
SMILESCc1cc(=O)n2nc(COC(=O)COc3ccc(C(C)C)cc3)sc2n1
InChIInChI=1S/C18H19N3O4S/c1-11(2)13-4-6-14(7-5-13)24-10-17(23)25-9-15-20-21-16(22)8-12(3)19-18(21)26-15/h4-8,11H,9-10H2,1-3H3
InChIKeyPFXPOQHQIYPUDM-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.71
Rot. Bonds6

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 9060795) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate
PubChem CID9060795
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate
SMILESCc1cc(=O)n2nc(COC(=O)COc3ccc(C(C)C)cc3)sc2n1
InChIInChI=1S/C18H19N3O4S/c1-11(2)13-4-6-14(7-5-13)24-10-17(23)25-9-15-20-21-16(22)8-12(3)19-18(21)26-15/h4-8,11H,9-10H2,1-3H3
InChIKeyPFXPOQHQIYPUDM-UHFFFAOYSA-N
XLogP2.71
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(3-acetylphenoxy)acetate
CID 8735654
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 8552238
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-tert-butylphenoxy)propanoate
CID 9061610
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate
CID 20946624
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropoxy)benzoate
CID 8957849
7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 127294708
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate
CID 8737378
[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 20946656
4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid
CID 66439315
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-propan-2-ylbenzoate
CID 7614754
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310619
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate
CID 9310285

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate (CID 9060795) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate is Cc1cc(=O)n2nc(COC(=O)COc3ccc(C(C)C)cc3)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is PFXPOQHQIYPUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-11(2)13-4-6-14(7-5-13)24-10-17(23)25-9-15-20-21-16(22)8-12(3)19-18(21)26-15/h4-8,11H,9-10H2,1-3H3.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 373.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 9060795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).