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

C13H18N4O3S — CID 60677388

IUPACethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C13H18N4O3S/c1-3-20-12(19)5-4-6-14-8-10-16-17-11(18)7-9(2)15-13(17)21-10/h7,14H,3-6,8H2,1-2H3
InChIKeyWCJYTPJYFGWVEX-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.89
Rot. Bonds7

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

ethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate (PubChem CID 60677388) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate
PubChem CID60677388
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Nameethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C13H18N4O3S/c1-3-20-12(19)5-4-6-14-8-10-16-17-11(18)7-9(2)15-13(17)21-10/h7,14H,3-6,8H2,1-2H3
InChIKeyWCJYTPJYFGWVEX-UHFFFAOYSA-N
XLogP0.89
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate (CID 60677388) is ethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate is CCOC(=O)CCCNCc1nn2c(=O)cc(C)nc2s1.
What is the InChIKey of ethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate?
The InChIKey is WCJYTPJYFGWVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-3-20-12(19)5-4-6-14-8-10-16-17-11(18)7-9(2)15-13(17)21-10/h7,14H,3-6,8H2,1-2H3.
What are the key properties of ethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate?
ethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate has a molecular weight of 310.38 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate is sourced from PubChem (CID 60677388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).