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

C12H16N4O3S — CID 60673196

IUPACmethyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate
SMILESCCc1nn2c(=O)cc(CN(C)CC(=O)OC)nc2s1
InChIInChI=1S/C12H16N4O3S/c1-4-9-14-16-10(17)5-8(13-12(16)20-9)6-15(2)7-11(18)19-3/h5H,4,6-7H2,1-3H3
InChIKeyZWUSSSMDWOJNMC-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.32
Rot. Bonds5

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

methyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate (PubChem CID 60673196) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate
PubChem CID60673196
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Namemethyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate
SMILESCCc1nn2c(=O)cc(CN(C)CC(=O)OC)nc2s1
InChIInChI=1S/C12H16N4O3S/c1-4-9-14-16-10(17)5-8(13-12(16)20-9)6-15(2)7-11(18)19-3/h5H,4,6-7H2,1-3H3
InChIKeyZWUSSSMDWOJNMC-UHFFFAOYSA-N
XLogP0.32
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate?
The IUPAC name of methyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate (CID 60673196) is methyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate is CCc1nn2c(=O)cc(CN(C)CC(=O)OC)nc2s1.
What is the InChIKey of methyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate?
The InChIKey is ZWUSSSMDWOJNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-4-9-14-16-10(17)5-8(13-12(16)20-9)6-15(2)7-11(18)19-3/h5H,4,6-7H2,1-3H3.
What are the key properties of methyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate?
methyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate has a molecular weight of 296.35 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetate is sourced from PubChem (CID 60673196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).