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

C19H21N3O5S — CID 20946656

IUPAC[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate
SMILESCOCCc1nn2c(=O)cc(COC(=O)COc3ccc(C)c(C)c3)nc2s1
InChIInChI=1S/C19H21N3O5S/c1-12-4-5-15(8-13(12)2)26-11-18(24)27-10-14-9-17(23)22-19(20-14)28-16(21-22)6-7-25-3/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyCNIGDYFKUPIWQI-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.08
Rot. Bonds8

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

[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate (PubChem CID 20946656) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate
PubChem CID20946656
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate
SMILESCOCCc1nn2c(=O)cc(COC(=O)COc3ccc(C)c(C)c3)nc2s1
InChIInChI=1S/C19H21N3O5S/c1-12-4-5-15(8-13(12)2)26-11-18(24)27-10-14-9-17(23)22-19(20-14)28-16(21-22)6-7-25-3/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyCNIGDYFKUPIWQI-UHFFFAOYSA-N
XLogP2.08
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate
CID 20946624
[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate
CID 20946652
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate
CID 20953023
[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate
CID 20946678
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate
CID 9060795
(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
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate
CID 20946304
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 7846826
7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874141
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate
CID 20946639
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-naphthalen-2-yloxyacetate
CID 7843292

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate (CID 20946656) is [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate is COCCc1nn2c(=O)cc(COC(=O)COc3ccc(C)c(C)c3)nc2s1.
What is the InChIKey of [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is CNIGDYFKUPIWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12-4-5-15(8-13(12)2)26-11-18(24)27-10-14-9-17(23)22-19(20-14)28-16(21-22)6-7-25-3/h4-5,8-9H,6-7,10-11H2,1-3H3.
What are the key properties of [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate?
[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 403.46 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 20946656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).