methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate

C12H16N4O3S — CID 62012700

IUPACmethyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C12H16N4O3S/c1-15(5-3-4-11(18)19-2)7-9-6-10(17)16-12(14-9)20-8-13-16/h6,8H,3-5,7H2,1-2H3
InChIKeyWRRQAJQFNWFSSW-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.54
Rot. Bonds6

About methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate

methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate (PubChem CID 62012700) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate
PubChem CID62012700
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Namemethyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C12H16N4O3S/c1-15(5-3-4-11(18)19-2)7-9-6-10(17)16-12(14-9)20-8-13-16/h6,8H,3-5,7H2,1-2H3
InChIKeyWRRQAJQFNWFSSW-UHFFFAOYSA-N
XLogP0.54
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate (CID 62012700) is methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate is COC(=O)CCCN(C)Cc1cc(=O)n2ncsc2n1.
What is the InChIKey of methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate?
The InChIKey is WRRQAJQFNWFSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-15(5-3-4-11(18)19-2)7-9-6-10(17)16-12(14-9)20-8-13-16/h6,8H,3-5,7H2,1-2H3.
What are the key properties of methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate?
methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate has a molecular weight of 296.35 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate is sourced from PubChem (CID 62012700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).