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

C12H16N4O3S — CID 43468354

IUPAC3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid
SMILESCc1cc(=O)n2nc(CNC(C(=O)O)C(C)C)sc2n1
InChIInChI=1S/C12H16N4O3S/c1-6(2)10(11(18)19)13-5-8-15-16-9(17)4-7(3)14-12(16)20-8/h4,6,10,13H,5H2,1-3H3,(H,18,19)
InChIKeyIGNRQKSDXCGPBQ-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.66
Rot. Bonds5

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

3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid (PubChem CID 43468354) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid
PubChem CID43468354
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid
SMILESCc1cc(=O)n2nc(CNC(C(=O)O)C(C)C)sc2n1
InChIInChI=1S/C12H16N4O3S/c1-6(2)10(11(18)19)13-5-8-15-16-9(17)4-7(3)14-12(16)20-8/h4,6,10,13H,5H2,1-3H3,(H,18,19)
InChIKeyIGNRQKSDXCGPBQ-UHFFFAOYSA-N
XLogP0.66
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid (CID 43468354) is 3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid is Cc1cc(=O)n2nc(CNC(C(=O)O)C(C)C)sc2n1.
What is the InChIKey of 3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid?
The InChIKey is IGNRQKSDXCGPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-6(2)10(11(18)19)13-5-8-15-16-9(17)4-7(3)14-12(16)20-8/h4,6,10,13H,5H2,1-3H3,(H,18,19).
What are the key properties of 3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid?
3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 43468354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).