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

C13H18N4O3S — CID 62011842

IUPACethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(C)Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C13H18N4O3S/c1-4-20-12(19)5-6-16(3)8-10-15-17-11(18)7-9(2)14-13(17)21-10/h7H,4-6,8H2,1-3H3
InChIKeyZVSLXZVKPLWDAF-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.84
Rot. Bonds6

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

ethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate (PubChem CID 62011842) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate
PubChem CID62011842
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Nameethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(C)Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C13H18N4O3S/c1-4-20-12(19)5-6-16(3)8-10-15-17-11(18)7-9(2)14-13(17)21-10/h7H,4-6,8H2,1-3H3
InChIKeyZVSLXZVKPLWDAF-UHFFFAOYSA-N
XLogP0.84
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate?
The IUPAC name of ethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate (CID 62011842) is ethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate is CCOC(=O)CCN(C)Cc1nn2c(=O)cc(C)nc2s1.
What is the InChIKey of ethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate?
The InChIKey is ZVSLXZVKPLWDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-4-20-12(19)5-6-16(3)8-10-15-17-11(18)7-9(2)14-13(17)21-10/h7H,4-6,8H2,1-3H3.
What are the key properties of ethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate?
ethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate has a molecular weight of 310.38 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate is sourced from PubChem (CID 62011842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).