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

C10H12N4O3S — CID 43466604

IUPAC3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESCc1cc(=O)n2nc(CNCCC(=O)O)sc2n1
InChIInChI=1S/C10H12N4O3S/c1-6-4-8(15)14-10(12-6)18-7(13-14)5-11-3-2-9(16)17/h4,11H,2-3,5H2,1H3,(H,16,17)
InChIKeyROPNBAYGQXEQJC-UHFFFAOYSA-N
MW268.30 g/mol
LogP0.02
Rot. Bonds5

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

3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid (PubChem CID 43466604) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
PubChem CID43466604
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESCc1cc(=O)n2nc(CNCCC(=O)O)sc2n1
InChIInChI=1S/C10H12N4O3S/c1-6-4-8(15)14-10(12-6)18-7(13-14)5-11-3-2-9(16)17/h4,11H,2-3,5H2,1H3,(H,16,17)
InChIKeyROPNBAYGQXEQJC-UHFFFAOYSA-N
XLogP0.02
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid (CID 43466604) is 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid is Cc1cc(=O)n2nc(CNCCC(=O)O)sc2n1.
What is the InChIKey of 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The InChIKey is ROPNBAYGQXEQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-6-4-8(15)14-10(12-6)18-7(13-14)5-11-3-2-9(16)17/h4,11H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid has a molecular weight of 268.30 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 43466604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).